[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

C34H38N2O5 — CID 166731609

About [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 166731609) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• PubChem CID: 166731609
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(C)cc3)ccc1n2CCCOC
• InChI: InChI=1S/C34H38N2O5/c1-5-6-7-8-10-30(35-41-24(3)37)34(39)27-16-18-32-29(22-27)28-21-26(33(38)25-13-11-23(2)12-14-25)15-17-31(28)36(32)19-9-20-40-4/h11-18,21-22H,5-10,19-20H2,1-4H3/b35-30+
• InChIKey: KQHFXQOVRKOFSL-WUZYOQQESA-N
• XLogP: 7.44
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (CID 166731609) is [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(C)cc3)ccc1n2CCCOC.

What is the InChIKey of [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The InChIKey is KQHFXQOVRKOFSL-WUZYOQQESA-N. The full InChI is InChI=1S/C34H38N2O5/c1-5-6-7-8-10-30(35-41-24(3)37)34(39)27-16-18-32-29(22-27)28-21-26(33(38)25-13-11-23(2)12-14-25)15-17-31(28)36(32)19-9-20-40-4/h11-18,21-22H,5-10,19-20H2,1-4H3/b35-30+.

What are the key properties of [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 554.69 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 166731609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).