[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate

C33H31N3O6 — CID 162463661

About [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate

[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate (PubChem CID 162463661) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate
• PubChem CID: 162463661
• Molecular Formula: C33H31N3O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.22
• IUPAC Name: [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate
• SMILES: CCn1c2ccc(/C(=N\OC(=O)c3ccccc3)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C33H31N3O6/c1-5-35-30-15-11-24(18-28(30)29-19-25(36(38)39)12-16-31(29)35)32(34-42-33(37)23-9-7-6-8-10-23)27-14-13-26(17-21(27)2)41-22(3)20-40-4/h6-19,22H,5,20H2,1-4H3/b34-32+
• InChIKey: DJFCVQKGJKWTTP-NWBJSICCSA-N
• XLogP: 7.05
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate?

The IUPAC name of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate (CID 162463661) is [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate.

What is the SMILES notation for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate?

The canonical SMILES for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate is CCn1c2ccc(/C(=N\OC(=O)c3ccccc3)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate?

The InChIKey is DJFCVQKGJKWTTP-NWBJSICCSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-5-35-30-15-11-24(18-28(30)29-19-25(36(38)39)12-16-31(29)35)32(34-42-33(37)23-9-7-6-8-10-23)27-14-13-26(17-21(27)2)41-22(3)20-40-4/h6-19,22H,5,20H2,1-4H3/b34-32+.

What are the key properties of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate?

[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate has a molecular weight of 565.63 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate is sourced from PubChem (CID 162463661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).