[(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

C36H32N2O4 — CID 118902031

About [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

[(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 118902031) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
• PubChem CID: 118902031
• Molecular Formula: C36H32N2O4
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.24
• IUPAC Name: [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
• SMILES: CCn1c2ccc(C(=O)/C(CCC3CC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C36H32N2O4/c1-3-38-32-19-16-26(34(39)28-12-8-7-9-23(28)2)21-29(32)30-22-27(17-20-33(30)38)35(40)31(18-15-24-13-14-24)37-42-36(41)25-10-5-4-6-11-25/h4-12,16-17,19-22,24H,3,13-15,18H2,1-2H3/b37-31+
• InChIKey: GNJNQCZYXXZUFZ-USLOJTSYSA-N
• XLogP: 7.94
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	7.94
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)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (CID 118902031) is [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)/C(CCC3CC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The InChIKey is GNJNQCZYXXZUFZ-USLOJTSYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-3-38-32-19-16-26(34(39)28-12-8-7-9-23(28)2)21-29(32)30-22-27(17-20-33(30)38)35(40)31(18-15-24-13-14-24)37-42-36(41)25-10-5-4-6-11-25/h4-12,16-17,19-22,24H,3,13-15,18H2,1-2H3/b37-31+.

What are the key properties of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

[(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 556.66 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118902031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).