[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

C27H31ClN2O3 — CID 6198313

IUPAC[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
SMILESCC(C)c1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Cl)C2)C3(C)C)cc1
InChIInChI=1S/C27H31ClN2O3/c1-17(2)18-10-12-19(13-11-18)29-24(32)27-15-14-26(5,25(27,3)4)22(16-27)30-33-23(31)20-8-6-7-9-21(20)28/h6-13,17H,14-16H2,1-5H3,(H,29,32)/b30-22-
InChIKeyCRKHRTOFNRXMCW-SWKFRHMKSA-N
MW467.01 g/mol
LogP6.83
Rot. Bonds5

About [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (PubChem CID 6198313) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
PubChem CID6198313
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
SMILESCC(C)c1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Cl)C2)C3(C)C)cc1
InChIInChI=1S/C27H31ClN2O3/c1-17(2)18-10-12-19(13-11-18)29-24(32)27-15-14-26(5,25(27,3)4)22(16-27)30-33-23(31)20-8-6-7-9-21(20)28/h6-13,17H,14-16H2,1-5H3,(H,29,32)/b30-22-
InChIKeyCRKHRTOFNRXMCW-SWKFRHMKSA-N
XLogP6.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.83
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (CID 6198313) is [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is CC(C)c1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Cl)C2)C3(C)C)cc1.
What is the InChIKey of [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The InChIKey is CRKHRTOFNRXMCW-SWKFRHMKSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-17(2)18-10-12-19(13-11-18)29-24(32)27-15-14-26(5,25(27,3)4)22(16-27)30-33-23(31)20-8-6-7-9-21(20)28/h6-13,17H,14-16H2,1-5H3,(H,29,32)/b30-22-.
What are the key properties of [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate has a molecular weight of 467.01 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 6198313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).