2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride

C110H115B3BrCl9F6N8O20 — CID 172958298

IUPAC2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride
SMILESC=C(C)Br.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc2c(c1)B(O)OC2(C)C.CC1(C)OB(O)c2cc(CN)ccc21.CCOC(=O)c1ccc(/C=N\O)c2cccn12.CCOC(=O)c1ccc(C)c2cccn12.CCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2cccn12.CCOC(=O)c1ccc(C=O)c2cccn12.CO.Cl.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H18Cl2N2O3.C15H22BNO4.C12H12N2O3.C12H11NO3.C12H13NO2.C10H14BNO2.2C9H5Cl2F3.C6H5BCl2O2.C3H5Br.CH4O.ClH/c1-3-27-20(26)19-7-6-16(18-5-4-8-25(18)19)17-12-21(2,28-24-17)13-9-14(22)11-15(23)10-13;1-14(2,3)20-13(18)17-9-10-6-7-11-12(8-10)16(19)21-15(11,4)5;1-2-17-12(15)11-6-5-9(8-13-16)10-4-3-7-14(10)11;1-2-16-12(15)11-6-5-9(8-14)10-4-3-7-13(10)11;1-3-15-12(14)11-7-6-9(2)10-5-4-8-13(10)11;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;2*1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3(2)4;1-2;/h4-11H,3,12H2,1-2H3;6-8,19H,9H2,1-5H3,(H,17,18);3-8,16H,2H2,1H3;3-8H,2H2,1H3;4-8H,3H2,1-2H3;3-5,13H,6,12H2,1-2H3;2*2-4H,1H2;1-3,10-11H;1H2,2H3;2H,1H3;1H/b;;13-8-;;;;;;;;;
InChIKeyVIBDUFUOUFPWMB-RBJVKPGVSA-N
MW2414.57 g/mol
LogP25.26
Rot. Bonds18

About 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride

2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride (PubChem CID 172958298) has the molecular formula C110H115B3BrCl9F6N8O20 and a molecular weight of 2414.57 g/mol. Its IUPAC name is 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride.

Molecular Properties

Compound Name2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride
PubChem CID172958298
Molecular FormulaC110H115B3BrCl9F6N8O20
Molecular Weight2414.57 g/mol
Exact Mass2408.48
IUPAC Name2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride
SMILESC=C(C)Br.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc2c(c1)B(O)OC2(C)C.CC1(C)OB(O)c2cc(CN)ccc21.CCOC(=O)c1ccc(/C=N\O)c2cccn12.CCOC(=O)c1ccc(C)c2cccn12.CCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2cccn12.CCOC(=O)c1ccc(C=O)c2cccn12.CO.Cl.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H18Cl2N2O3.C15H22BNO4.C12H12N2O3.C12H11NO3.C12H13NO2.C10H14BNO2.2C9H5Cl2F3.C6H5BCl2O2.C3H5Br.CH4O.ClH/c1-3-27-20(26)19-7-6-16(18-5-4-8-25(18)19)17-12-21(2,28-24-17)13-9-14(22)11-15(23)10-13;1-14(2,3)20-13(18)17-9-10-6-7-11-12(8-10)16(19)21-15(11,4)5;1-2-17-12(15)11-6-5-9(8-13-16)10-4-3-7-14(10)11;1-2-16-12(15)11-6-5-9(8-14)10-4-3-7-13(10)11;1-3-15-12(14)11-7-6-9(2)10-5-4-8-13(10)11;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;2*1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3(2)4;1-2;/h4-11H,3,12H2,1-2H3;6-8,19H,9H2,1-5H3,(H,17,18);3-8,16H,2H2,1H3;3-8H,2H2,1H3;4-8H,3H2,1-2H3;3-5,13H,6,12H2,1-2H3;2*2-4H,1H2;1-3,10-11H;1H2,2H3;2H,1H3;1H/b;;13-8-;;;;;;;;;
InChIKeyVIBDUFUOUFPWMB-RBJVKPGVSA-N
XLogP25.26
TPSA378.05 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002414.57
LogP ≤ 525.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromoprop-1-ene;ethyl 8-[(E)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(3,4,5-trichlorophenyl)boronic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride
CID 172918967
(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
CID 172963992
CID 172963992
[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]-8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;methane;hydrochloride
CID 157473792

Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride?
The IUPAC name of 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride (CID 172958298) is 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride.
What is the SMILES notation for 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride?
The canonical SMILES for 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride is C=C(C)Br.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc2c(c1)B(O)OC2(C)C.CC1(C)OB(O)c2cc(CN)ccc21.CCOC(=O)c1ccc(/C=N\O)c2cccn12.CCOC(=O)c1ccc(C)c2cccn12.CCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2cccn12.CCOC(=O)c1ccc(C=O)c2cccn12.CO.Cl.OB(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride?
The InChIKey is VIBDUFUOUFPWMB-RBJVKPGVSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3.C15H22BNO4.C12H12N2O3.C12H11NO3.C12H13NO2.C10H14BNO2.2C9H5Cl2F3.C6H5BCl2O2.C3H5Br.CH4O.ClH/c1-3-27-20(26)19-7-6-16(18-5-4-8-25(18)19)17-12-21(2,28-24-17)13-9-14(22)11-15(23)10-13;1-14(2,3)20-13(18)17-9-10-6-7-11-12(8-10)16(19)21-15(11,4)5;1-2-17-12(15)11-6-5-9(8-13-16)10-4-3-7-14(10)11;1-2-16-12(15)11-6-5-9(8-14)10-4-3-7-13(10)11;1-3-15-12(14)11-7-6-9(2)10-5-4-8-13(10)11;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;2*1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3(2)4;1-2;/h4-11H,3,12H2,1-2H3;6-8,19H,9H2,1-5H3,(H,17,18);3-8,16H,2H2,1H3;3-8H,2H2,1H3;4-8H,3H2,1-2H3;3-5,13H,6,12H2,1-2H3;2*2-4H,1H2;1-3,10-11H;1H2,2H3;2H,1H3;1H/b;;13-8-;;;;;;;;;.
What are the key properties of 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride?
2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride has a molecular weight of 2414.57 g/mol, XLogP of 25.26, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-1-ene;tert-butyl N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]carbamate;(3,5-dichlorophenyl)boronic acid;bis(1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene);ethyl 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylate;ethyl 8-formylindolizine-5-carboxylate;ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate;ethyl 8-methylindolizine-5-carboxylate;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;methanol;hydrochloride is sourced from PubChem (CID 172958298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).