N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide

C31H31FN2O5 — CID 3443500

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide (PubChem CID 3443500) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
• PubChem CID: 3443500
• Molecular Formula: C31H31FN2O5
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H31FN2O5/c1-22-8-12-24(13-9-22)31(37)33(16-5-17-38-2)20-29(35)34(18-23-10-14-26(32)15-11-23)19-25-21-39-28-7-4-3-6-27(28)30(25)36/h3-4,6-15,21H,5,16-20H2,1-2H3
• InChIKey: CDEJXPYBTRPIKS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide (CID 3443500) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide?

The InChIKey is CDEJXPYBTRPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-22-8-12-24(13-9-22)31(37)33(16-5-17-38-2)20-29(35)34(18-23-10-14-26(32)15-11-23)19-25-21-39-28-7-4-3-6-27(28)30(25)36/h3-4,6-15,21H,5,16-20H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide?

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide has a molecular weight of 530.60 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide is sourced from PubChem (CID 3443500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).