[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate

C38H36N2O4 — CID 145376485

About [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate

[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 145376485) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
• PubChem CID: 145376485
• Molecular Formula: C38H36N2O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.27
• IUPAC Name: [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
• SMILES: CCn1c2ccc(C(=O)/C(CC3CCCCC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C38H36N2O4/c1-3-40-34-20-18-28(36(41)30-17-11-10-12-25(30)2)23-31(34)32-24-29(19-21-35(32)40)37(42)33(22-26-13-6-4-7-14-26)39-44-38(43)27-15-8-5-9-16-27/h5,8-12,15-21,23-24,26H,3-4,6-7,13-14,22H2,1-2H3/b39-33+
• InChIKey: FIPIHNOCHFZHSF-YQOUJOJOSA-N
• XLogP: 8.72
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate (CID 145376485) is [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)/C(CC3CCCCC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The InChIKey is FIPIHNOCHFZHSF-YQOUJOJOSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-3-40-34-20-18-28(36(41)30-17-11-10-12-25(30)2)23-31(34)32-24-29(19-21-35(32)40)37(42)33(22-26-13-6-4-7-14-26)39-44-38(43)27-15-8-5-9-16-27/h5,8-12,15-21,23-24,26H,3-4,6-7,13-14,22H2,1-2H3/b39-33+.

What are the key properties of [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate?

[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 584.72 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 145376485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).