1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid

C136H145B6Br3Cl6F12N6O24 — CID 172935349

IUPAC1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid
SMILESCC1(C)OB(O)c2cc(/C=N/O)cc(F)c21.CC1(C)OB(O)c2cc(C=O)cc(F)c21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc(F)c21.CCc1cc(F)c2c(c1)B(O)OC2(C)C.COCOC(C)(C)c1c(F)cc(C)cc1B1OC(C)(C)C(C)(C)O1.COCOC(C)(C)c1c(F)cc(C)cc1Br.Cc1cc(F)c(C(C)(C)O)c(Br)c1.Cc1cc(F)c2c(c1)B(O)OC2(C)C.Cc1cc(F)cc(Br)c1.[H]/N=C(\CC(C)(O)c1cc(Cl)c(Cl)c(Cl)c1)c1ccc(C(=O)O)c2cccn12
InChIInChI=1S/C29H21BCl3F4N3O4.C19H15Cl3N2O3.C18H28BFO4.C12H16BrFO2.C11H14BFO2.C10H11BFNO3.C10H10BFO3.C10H12BFO2.C10H12BrFO.C7H6BrF/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)16-5-6-23(40-7-3-4-22(16)40)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15;1-19(27,10-7-12(20)17(22)13(21)8-10)9-14(23)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-12-9-13(19-23-17(4,5)18(6,7)24-19)15(14(20)10-12)16(2,3)22-11-21-8;1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4;1-4-7-5-8-10(9(13)6-7)11(2,3)15-12(8)14;1-10(2)9-7(11(14)16-10)3-6(5-13-15)4-8(9)12;1-10(2)9-7(11(14)15-10)3-6(5-13)4-8(9)12;1-6-4-7-9(8(12)5-6)10(2,3)14-11(7)13;1-6-4-7(11)9(8(12)5-6)10(2,3)13;1-5-2-6(8)4-7(9)3-5/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8,23,27H,9H2,1H3,(H,25,26);9-10H,11H2,1-8H3;5-6H,7H2,1-4H3;5-6,14H,4H2,1-3H3;3-5,14-15H,1-2H3;3-5,14H,1-2H3;4-5,13H,1-3H3;4-5,13H,1-3H3;2-4H,1H3/b;23-14+;;;;13-5+;;;;
InChIKeyBCXGUNIONHPGPP-YSTOCZGXSA-N
MW2992.95 g/mol
LogP28.43
Rot. Bonds23

About 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid

1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid (PubChem CID 172935349) has the molecular formula C136H145B6Br3Cl6F12N6O24 and a molecular weight of 2992.95 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid
PubChem CID172935349
Molecular FormulaC136H145B6Br3Cl6F12N6O24
Molecular Weight2992.95 g/mol
Exact Mass2986.64
IUPAC Name1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid
SMILESCC1(C)OB(O)c2cc(/C=N/O)cc(F)c21.CC1(C)OB(O)c2cc(C=O)cc(F)c21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc(F)c21.CCc1cc(F)c2c(c1)B(O)OC2(C)C.COCOC(C)(C)c1c(F)cc(C)cc1B1OC(C)(C)C(C)(C)O1.COCOC(C)(C)c1c(F)cc(C)cc1Br.Cc1cc(F)c(C(C)(C)O)c(Br)c1.Cc1cc(F)c2c(c1)B(O)OC2(C)C.Cc1cc(F)cc(Br)c1.[H]/N=C(\CC(C)(O)c1cc(Cl)c(Cl)c(Cl)c1)c1ccc(C(=O)O)c2cccn12
InChIInChI=1S/C29H21BCl3F4N3O4.C19H15Cl3N2O3.C18H28BFO4.C12H16BrFO2.C11H14BFO2.C10H11BFNO3.C10H10BFO3.C10H12BFO2.C10H12BrFO.C7H6BrF/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)16-5-6-23(40-7-3-4-22(16)40)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15;1-19(27,10-7-12(20)17(22)13(21)8-10)9-14(23)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-12-9-13(19-23-17(4,5)18(6,7)24-19)15(14(20)10-12)16(2,3)22-11-21-8;1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4;1-4-7-5-8-10(9(13)6-7)11(2,3)15-12(8)14;1-10(2)9-7(11(14)16-10)3-6(5-13-15)4-8(9)12;1-10(2)9-7(11(14)15-10)3-6(5-13)4-8(9)12;1-6-4-7-9(8(12)5-6)10(2,3)14-11(7)13;1-6-4-7(11)9(8(12)5-6)10(2,3)13;1-5-2-6(8)4-7(9)3-5/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8,23,27H,9H2,1H3,(H,25,26);9-10H,11H2,1-8H3;5-6H,7H2,1-4H3;5-6,14H,4H2,1-3H3;3-5,14-15H,1-2H3;3-5,14H,1-2H3;4-5,13H,1-3H3;4-5,13H,1-3H3;2-4H,1H3/b;23-14+;;;;13-5+;;;;
InChIKeyBCXGUNIONHPGPP-YSTOCZGXSA-N
XLogP28.43
TPSA413.46 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002992.95
LogP ≤ 528.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid with MolForge

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Related Compounds

(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride
CID 172954520
5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
CID 157837234
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 158014871
(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 158247556
(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 158766640
5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
CID 159353682
[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride
CID 159451278
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 160444856
5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-8-carboxamide;5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;hydrochloride
CID 161275992
[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 161692333
1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
CID 161921133

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid?
The IUPAC name of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid (CID 172935349) is 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid.
What is the SMILES notation for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid?
The canonical SMILES for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid is CC1(C)OB(O)c2cc(/C=N/O)cc(F)c21.CC1(C)OB(O)c2cc(C=O)cc(F)c21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc(F)c21.CCc1cc(F)c2c(c1)B(O)OC2(C)C.COCOC(C)(C)c1c(F)cc(C)cc1B1OC(C)(C)C(C)(C)O1.COCOC(C)(C)c1c(F)cc(C)cc1Br.Cc1cc(F)c(C(C)(C)O)c(Br)c1.Cc1cc(F)c2c(c1)B(O)OC2(C)C.Cc1cc(F)cc(Br)c1.[H]/N=C(\CC(C)(O)c1cc(Cl)c(Cl)c(Cl)c1)c1ccc(C(=O)O)c2cccn12.
What is the InChIKey of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid?
The InChIKey is BCXGUNIONHPGPP-YSTOCZGXSA-N. The full InChI is InChI=1S/C29H21BCl3F4N3O4.C19H15Cl3N2O3.C18H28BFO4.C12H16BrFO2.C11H14BFO2.C10H11BFNO3.C10H10BFO3.C10H12BFO2.C10H12BrFO.C7H6BrF/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)16-5-6-23(40-7-3-4-22(16)40)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15;1-19(27,10-7-12(20)17(22)13(21)8-10)9-14(23)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-12-9-13(19-23-17(4,5)18(6,7)24-19)15(14(20)10-12)16(2,3)22-11-21-8;1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4;1-4-7-5-8-10(9(13)6-7)11(2,3)15-12(8)14;1-10(2)9-7(11(14)16-10)3-6(5-13-15)4-8(9)12;1-10(2)9-7(11(14)15-10)3-6(5-13)4-8(9)12;1-6-4-7-9(8(12)5-6)10(2,3)14-11(7)13;1-6-4-7(11)9(8(12)5-6)10(2,3)13;1-5-2-6(8)4-7(9)3-5/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8,23,27H,9H2,1H3,(H,25,26);9-10H,11H2,1-8H3;5-6H,7H2,1-4H3;5-6,14H,4H2,1-3H3;3-5,14-15H,1-2H3;3-5,14H,1-2H3;4-5,13H,1-3H3;4-5,13H,1-3H3;2-4H,1H3/b;23-14+;;;;13-5+;;;;.
What are the key properties of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid?
1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid has a molecular weight of 2992.95 g/mol, XLogP of 28.43, 23 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene;1-bromo-3-fluoro-5-methylbenzene;2-(2-bromo-6-fluoro-4-methylphenyl)propan-2-ol;6-ethyl-4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole;4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbaldehyde;(NE)-N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylidene]hydroxylamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;4-fluoro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole;2-[3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-[3-hydroxy-3-(3,4,5-trichlorophenyl)butanimidoyl]indolizine-8-carboxylic acid is sourced from PubChem (CID 172935349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).