N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C24H22ClNO4 — CID 23606095

About N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 23606095) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
• PubChem CID: 23606095
• Molecular Formula: C24H22ClNO4
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
• SMILES: Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccccc4Cl)c(C)c3cc12
• InChI: InChI=1S/C24H22ClNO4/c1-13-12-29-22-15(3)23-19(10-18(13)22)14(2)17(24(28)30-23)8-9-21(27)26-11-16-6-4-5-7-20(16)25/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27)
• InChIKey: LQOFCWIAYZQDBI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 72.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 23606095) is N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccccc4Cl)c(C)c3cc12.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?

The InChIKey is LQOFCWIAYZQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-13-12-29-22-15(3)23-19(10-18(13)22)14(2)17(24(28)30-23)8-9-21(27)26-11-16-6-4-5-7-20(16)25/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?

N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 423.90 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 23606095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).