[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate

C45H48N2O4 — CID 87281153

About [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate

[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate (PubChem CID 87281153) has the molecular formula C45H48N2O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
• PubChem CID: 87281153
• Molecular Formula: C45H48N2O4
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.36
• IUPAC Name: [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3cc(OC)ccc3c21
• InChI: InChI=1S/C45H48N2O4/c1-9-11-15-32(10-2)26-47-41-20-17-33(43(46-51-31(7)48)35-16-13-12-14-28(35)4)23-38(41)39-25-40(37-24-34(50-8)18-19-36(37)44(39)47)45(49)42-29(5)21-27(3)22-30(42)6/h12-14,16-25,32H,9-11,15,26H2,1-8H3/b46-43+
• InChIKey: HVWBKXHFHWACST-JSQTYGKOSA-N
• XLogP: 10.95
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The IUPAC name of [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate (CID 87281153) is [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate.

What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3cc(OC)ccc3c21.

What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

The InChIKey is HVWBKXHFHWACST-JSQTYGKOSA-N. The full InChI is InChI=1S/C45H48N2O4/c1-9-11-15-32(10-2)26-47-41-20-17-33(43(46-51-31(7)48)35-16-13-12-14-28(35)4)23-38(41)39-25-40(37-24-34(50-8)18-19-36(37)44(39)47)45(49)42-29(5)21-27(3)22-30(42)6/h12-14,16-25,32H,9-11,15,26H2,1-8H3/b46-43+.

What are the key properties of [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate?

[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate has a molecular weight of 680.89 g/mol, XLogP of 10.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate is sourced from PubChem (CID 87281153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).