[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate

C44H39NO3 — CID 156516860

About [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate

[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate (PubChem CID 156516860) has the molecular formula C44H39NO3 and a molecular weight of 629.80 g/mol. Its IUPAC name is [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate
• PubChem CID: 156516860
• Molecular Formula: C44H39NO3
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.29
• IUPAC Name: [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate
• SMILES: CCCC1(CCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2c1cc(C(=O)c1cccc3ccccc13)c1ccccc21
• InChI: InChI=1S/C44H39NO3/c1-5-24-44(25-6-2)39-26-31(42(45-48-29(4)46)32-17-9-7-14-28(32)3)22-23-37(39)41-35-20-12-11-19-34(35)38(27-40(41)44)43(47)36-21-13-16-30-15-8-10-18-33(30)36/h7-23,26-27H,5-6,24-25H2,1-4H3/b45-42+
• InChIKey: DFDUJRYMKGCRJA-NYHNVNJYSA-N
• XLogP: 10.71
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate?

The IUPAC name of [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate (CID 156516860) is [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate.

What is the SMILES notation for [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate?

The canonical SMILES for [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate is CCCC1(CCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2c1cc(C(=O)c1cccc3ccccc13)c1ccccc21.

What is the InChIKey of [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate?

The InChIKey is DFDUJRYMKGCRJA-NYHNVNJYSA-N. The full InChI is InChI=1S/C44H39NO3/c1-5-24-44(25-6-2)39-26-31(42(45-48-29(4)46)32-17-9-7-14-28(32)3)22-23-37(39)41-35-20-12-11-19-34(35)38(27-40(41)44)43(47)36-21-13-16-30-15-8-10-18-33(30)36/h7-23,26-27H,5-6,24-25H2,1-4H3/b45-42+.

What are the key properties of [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate?

[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate has a molecular weight of 629.80 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate is sourced from PubChem (CID 156516860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).