[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate

C48H45N3O5 — CID 88586932

About [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate

[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate (PubChem CID 88586932) has the molecular formula C48H45N3O5 and a molecular weight of 743.90 g/mol. Its IUPAC name is [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
• PubChem CID: 88586932
• Molecular Formula: C48H45N3O5
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.34
• IUPAC Name: [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)/C(=N/OC(C)=O)c3cccc4ccccc34)c3ccccc3c21
• InChI: InChI=1S/C48H45N3O5/c1-6-8-17-33(7-2)29-51-44-26-25-35(45(49-55-31(4)52)36-20-11-9-16-30(36)3)27-41(44)42-28-43(38-22-13-14-23-40(38)47(42)51)48(54)46(50-56-32(5)53)39-24-15-19-34-18-10-12-21-37(34)39/h9-16,18-28,33H,6-8,17,29H2,1-5H3/b49-45+,50-46+
• InChIKey: HHIBLWJQJZGEPP-XMWVESSBSA-N
• XLogP: 11.09
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The IUPAC name of [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate (CID 88586932) is [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate.

What is the SMILES notation for [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The canonical SMILES for [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)/C(=N/OC(C)=O)c3cccc4ccccc34)c3ccccc3c21.

What is the InChIKey of [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The InChIKey is HHIBLWJQJZGEPP-XMWVESSBSA-N. The full InChI is InChI=1S/C48H45N3O5/c1-6-8-17-33(7-2)29-51-44-26-25-35(45(49-55-31(4)52)36-20-11-9-16-30(36)3)27-41(44)42-28-43(38-22-13-14-23-40(38)47(42)51)48(54)46(50-56-32(5)53)39-24-15-19-34-18-10-12-21-37(34)39/h9-16,18-28,33H,6-8,17,29H2,1-5H3/b49-45+,50-46+.

What are the key properties of [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate has a molecular weight of 743.90 g/mol, XLogP of 11.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate is sourced from PubChem (CID 88586932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).