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

C33H32N2O4 — CID 162451765

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

[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate (PubChem CID 162451765) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
• PubChem CID: 162451765
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
• SMILES: CCCC1(CCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2c1cc([N+](=O)[O-])c1ccccc21
• InChI: InChI=1S/C33H32N2O4/c1-5-17-33(18-6-2)28-19-23(32(34-39-22(4)36)24-12-8-7-11-21(24)3)15-16-27(28)31-26-14-10-9-13-25(26)30(35(37)38)20-29(31)33/h7-16,19-20H,5-6,17-18H2,1-4H3/b34-32+
• InChIKey: HZKMOSUKICMRNJ-NWBJSICCSA-N
• XLogP: 8.24
• TPSA: 81.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate (CID 162451765) is [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate.

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

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

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

The InChIKey is HZKMOSUKICMRNJ-NWBJSICCSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-5-17-33(18-6-2)28-19-23(32(34-39-22(4)36)24-12-8-7-11-21(24)3)15-16-27(28)31-26-14-10-9-13-25(26)30(35(37)38)20-29(31)33/h7-16,19-20H,5-6,17-18H2,1-4H3/b34-32+.

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

[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate has a molecular weight of 520.63 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate is sourced from PubChem (CID 162451765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).