[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate

C45H36N4O5 — CID 58289415

About [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate

[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 58289415) has the molecular formula C45H36N4O5 and a molecular weight of 712.81 g/mol. Its IUPAC name is [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
• PubChem CID: 58289415
• Molecular Formula: C45H36N4O5
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.27
• IUPAC Name: [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
• SMILES: CC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccc(/C(C)=N/OC(C)=O)cc2)cc1
• InChI: InChI=1S/C45H36N4O5/c1-29(46-53-31(3)50)33-13-21-37(22-14-33)48(38-23-15-34(16-24-38)30(2)47-54-32(4)51)39-25-17-35(18-26-39)45(52)36-19-27-40(28-20-36)49-43-11-7-5-9-41(43)42-10-6-8-12-44(42)49/h5-28H,1-4H3/b46-29+,47-30?
• InChIKey: IISBVUDFOWYKLG-SPHKWDJVSA-N
• XLogP: 10.06
• TPSA: 102.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?

The IUPAC name of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate (CID 58289415) is [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?

The canonical SMILES for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccc(/C(C)=N/OC(C)=O)cc2)cc1.

What is the InChIKey of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?

The InChIKey is IISBVUDFOWYKLG-SPHKWDJVSA-N. The full InChI is InChI=1S/C45H36N4O5/c1-29(46-53-31(3)50)33-13-21-37(22-14-33)48(38-23-15-34(16-24-38)30(2)47-54-32(4)51)39-25-17-35(18-26-39)45(52)36-19-27-40(28-20-36)49-43-11-7-5-9-41(43)42-10-6-8-12-44(42)49/h5-28H,1-4H3/b46-29+,47-30?.

What are the key properties of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?

[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 712.81 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 58289415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).