N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide

C31H27FN2O4 — CID 3298544

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide (PubChem CID 3298544) has the molecular formula C31H27FN2O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
• PubChem CID: 3298544
• Molecular Formula: C31H27FN2O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C31H27FN2O4/c1-2-18-33(29(35)17-14-23-8-4-3-5-9-23)21-30(36)34(19-24-12-15-26(32)16-13-24)20-25-22-38-28-11-7-6-10-27(28)31(25)37/h2-17,22H,1,18-21H2
• InChIKey: OQRZUHZPNJVQEY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-phenyl-N-prop-2-enylprop-2-enamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide (CID 3298544) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)C=Cc1ccccc1.

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

The InChIKey is OQRZUHZPNJVQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O4/c1-2-18-33(29(35)17-14-23-8-4-3-5-9-23)21-30(36)34(19-24-12-15-26(32)16-13-24)20-25-22-38-28-11-7-6-10-27(28)31(25)37/h2-17,22H,1,18-21H2.

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide has a molecular weight of 510.57 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenyl-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 3298544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).