tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate

C94H73Cl12F5N6O14 — CID 160762058

IUPACtert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1.CC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CCC1.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)O)c12.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c12
InChIInChI=1S/C31H29Cl3N2O4.C27H21Cl3N2O4.C21H11Cl3F5NO3.C15H12Cl3NO3/c1-17-16-36(22-9-6-8-18(24(17)22)10-11-23(37)39-30(2,3)4)29(38)26-27(25-20(33)14-19(32)15-21(25)34)35-40-28(26)31(5)12-7-13-31;1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-36-25(23)27(2)9-4-10-27;1-21(3-2-4-21)19-11(17(30-33-19)10-8(23)5-7(22)6-9(10)24)20(31)32-18-15(28)13(26)12(25)14(27)16(18)29;1-15(3-2-4-15)13-11(14(20)21)12(19-22-13)10-8(17)5-7(16)6-9(10)18/h6,8-11,14-16H,7,12-13H2,1-5H3;3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34);5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,20,21)/b11-10+;8-7+;;
InChIKeyRYEQRAWKRRUHRG-AUJYYWHRSA-N
MW2031.07 g/mol
LogP29.94
Rot. Bonds17

About tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate

tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 160762058) has the molecular formula C94H73Cl12F5N6O14 and a molecular weight of 2031.07 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID160762058
Molecular FormulaC94H73Cl12F5N6O14
Molecular Weight2031.07 g/mol
Exact Mass2024.14
IUPAC Nametert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1.CC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CCC1.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)O)c12.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c12
InChIInChI=1S/C31H29Cl3N2O4.C27H21Cl3N2O4.C21H11Cl3F5NO3.C15H12Cl3NO3/c1-17-16-36(22-9-6-8-18(24(17)22)10-11-23(37)39-30(2,3)4)29(38)26-27(25-20(33)14-19(32)15-21(25)34)35-40-28(26)31(5)12-7-13-31;1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-36-25(23)27(2)9-4-10-27;1-21(3-2-4-21)19-11(17(30-33-19)10-8(23)5-7(22)6-9(10)24)20(31)32-18-15(28)13(26)12(25)14(27)16(18)29;1-15(3-2-4-15)13-11(14(20)21)12(19-22-13)10-8(17)5-7(16)6-9(10)18/h6,8-11,14-16H,7,12-13H2,1-5H3;3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34);5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,20,21)/b11-10+;8-7+;;
InChIKeyRYEQRAWKRRUHRG-AUJYYWHRSA-N
XLogP29.94
TPSA275.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002031.07
LogP ≤ 529.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

(E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307003
(E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307158
tert-butyl (E)-3-[3-methyl-1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate
CID 130307180
(E)-3-[1-[5-(1-methylcyclopropyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307247
(E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130306988
(E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307252
(E)-3-[1-[5-(1-methoxycyclopropyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307331
(E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307076
(E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 154632045
(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307032
(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate
CID 140816787
(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate (CID 160762058) is tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate is CC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1.CC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CCC1.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)O)c12.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(C)CCC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is RYEQRAWKRRUHRG-AUJYYWHRSA-N. The full InChI is InChI=1S/C31H29Cl3N2O4.C27H21Cl3N2O4.C21H11Cl3F5NO3.C15H12Cl3NO3/c1-17-16-36(22-9-6-8-18(24(17)22)10-11-23(37)39-30(2,3)4)29(38)26-27(25-20(33)14-19(32)15-21(25)34)35-40-28(26)31(5)12-7-13-31;1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-36-25(23)27(2)9-4-10-27;1-21(3-2-4-21)19-11(17(30-33-19)10-8(23)5-7(22)6-9(10)24)20(31)32-18-15(28)13(26)12(25)14(27)16(18)29;1-15(3-2-4-15)13-11(14(20)21)12(19-22-13)10-8(17)5-7(16)6-9(10)18/h6,8-11,14-16H,7,12-13H2,1-5H3;3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34);5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,20,21)/b11-10+;8-7+;;.
What are the key properties of tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate?
tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 2031.07 g/mol, XLogP of 29.94, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoate;5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;(E)-3-[3-methyl-1-[5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid;(2,3,4,5,6-pentafluorophenyl) 5-(1-methylcyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 160762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).