[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate

C26H29BrN2O3 — CID 6198192

IUPAC[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
SMILESCCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccc(Br)cc4)C2)C3(C)C)cc1
InChIInChI=1S/C26H29BrN2O3/c1-5-17-6-12-20(13-7-17)28-23(31)26-15-14-25(4,24(26,2)3)21(16-26)29-32-22(30)18-8-10-19(27)11-9-18/h6-13H,5,14-16H2,1-4H3,(H,28,31)/b29-21-
InChIKeyNBQUMJKGKGGITL-ANYBSYGZSA-N
MW497.43 g/mol
LogP6.38
Rot. Bonds5

About [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate

[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (PubChem CID 6198192) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
PubChem CID6198192
Molecular FormulaC26H29BrN2O3
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
SMILESCCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccc(Br)cc4)C2)C3(C)C)cc1
InChIInChI=1S/C26H29BrN2O3/c1-5-17-6-12-20(13-7-17)28-23(31)26-15-14-25(4,24(26,2)3)21(16-26)29-32-22(30)18-8-10-19(27)11-9-18/h6-13H,5,14-16H2,1-4H3,(H,28,31)/b29-21-
InChIKeyNBQUMJKGKGGITL-ANYBSYGZSA-N
XLogP6.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 6198195
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714797
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 23428451
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714411
[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714082
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 6198199
[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714260
[[4-[(3,4-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714379
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 6198277
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198313
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198273

Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The IUPAC name of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (CID 6198192) is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is CCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccc(Br)cc4)C2)C3(C)C)cc1.
What is the InChIKey of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The InChIKey is NBQUMJKGKGGITL-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-5-17-6-12-20(13-7-17)28-23(31)26-15-14-25(4,24(26,2)3)21(16-26)29-32-22(30)18-8-10-19(27)11-9-18/h6-13H,5,14-16H2,1-4H3,(H,28,31)/b29-21-.
What are the key properties of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate has a molecular weight of 497.43 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 6198192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).