(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C26H22Cl2N2O4 — CID 130307328

IUPAC(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCc1cc(Cl)c(-c2noc(C(C)(C)C)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)c(Cl)c1
InChIInChI=1S/C26H22Cl2N2O4/c1-14-12-17(27)21(18(28)13-14)23-22(24(34-29-23)26(2,3)4)25(33)30-11-10-16-15(8-9-20(31)32)6-5-7-19(16)30/h5-13H,1-4H3,(H,31,32)/b9-8+
InChIKeyPOCJZMUEOXWJNG-CMDGGOBGSA-N
MW497.38 g/mol
LogP7.00
Rot. Bonds4

About (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307328) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130307328
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Name(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCc1cc(Cl)c(-c2noc(C(C)(C)C)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)c(Cl)c1
InChIInChI=1S/C26H22Cl2N2O4/c1-14-12-17(27)21(18(28)13-14)23-22(24(34-29-23)26(2,3)4)25(33)30-11-10-16-15(8-9-20(31)32)6-5-7-19(16)30/h5-13H,1-4H3,(H,31,32)/b9-8+
InChIKeyPOCJZMUEOXWJNG-CMDGGOBGSA-N
XLogP7.00
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-methylcyclopropyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307247
(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-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid
CID 130307057
(E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307143
(E)-3-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307075
(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-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
CID 130307061
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-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307003
(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-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
CID 130307158

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is Cc1cc(Cl)c(-c2noc(C(C)(C)C)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)c(Cl)c1.
What is the InChIKey of (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is POCJZMUEOXWJNG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-14-12-17(27)21(18(28)13-14)23-22(24(34-29-23)26(2,3)4)25(33)30-11-10-16-15(8-9-20(31)32)6-5-7-19(16)30/h5-13H,1-4H3,(H,31,32)/b9-8+.
What are the key properties of (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 497.38 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[5-tert-butyl-3-(2,6-dichloro-4-methylphenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).