[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

C29H30N2O5 — CID 6198199

IUPAC[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cc5ccccc5oc4=O)C2)C3(C)C)cc1
InChIInChI=1S/C29H30N2O5/c1-5-18-10-12-20(13-11-18)30-26(34)29-15-14-28(4,27(29,2)3)23(17-29)31-36-25(33)21-16-19-8-6-7-9-22(19)35-24(21)32/h6-13,16H,5,14-15,17H2,1-4H3,(H,30,34)/b31-23-
InChIKeyCJLKJMBGMDKORO-SXBRIOAWSA-N
MW486.57 g/mol
LogP5.72
Rot. Bonds5

About [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (PubChem CID 6198199) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
PubChem CID6198199
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cc5ccccc5oc4=O)C2)C3(C)C)cc1
InChIInChI=1S/C29H30N2O5/c1-5-18-10-12-20(13-11-18)30-26(34)29-15-14-28(4,27(29,2)3)23(17-29)31-36-25(33)21-16-19-8-6-7-9-22(19)35-24(21)32/h6-13,16H,5,14-15,17H2,1-4H3,(H,30,34)/b31-23-
InChIKeyCJLKJMBGMDKORO-SXBRIOAWSA-N
XLogP5.72
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714500
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714539
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
CID 6198192
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 6198195
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 23428451
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 4714804
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 22524906
[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714260
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714411
[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198289
(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 98145922

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] 2-oxochromene-3-carboxylate?
The IUPAC name of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (CID 6198199) is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is CCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cc5ccccc5oc4=O)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] 2-oxochromene-3-carboxylate?
The InChIKey is CJLKJMBGMDKORO-SXBRIOAWSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-18-10-12-20(13-11-18)30-26(34)29-15-14-28(4,27(29,2)3)23(17-29)31-36-25(33)21-16-19-8-6-7-9-22(19)35-24(21)32/h6-13,16H,5,14-15,17H2,1-4H3,(H,30,34)/b31-23-.
What are the key properties of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 6198199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).