N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide

C30H27FN2O5 — CID 4997793

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide (PubChem CID 4997793) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
• PubChem CID: 4997793
• Molecular Formula: C30H27FN2O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C30H27FN2O5/c1-3-15-32(30(36)22-7-6-8-25(16-22)37-2)19-28(34)33(17-21-11-13-24(31)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)35/h3-14,16,20H,1,15,17-19H2,2H3
• InChIKey: RLIVSFDXLBBLSG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]-3-methoxy-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide (CID 4997793) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(OC)c1.

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

The InChIKey is RLIVSFDXLBBLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O5/c1-3-15-32(30(36)22-7-6-8-25(16-22)37-2)19-28(34)33(17-21-11-13-24(31)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)35/h3-14,16,20H,1,15,17-19H2,2H3.

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide has a molecular weight of 514.55 g/mol, XLogP of 4.80, 10 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]-3-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 4997793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).