2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C30H24ClNO7 — CID 3260945

About 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 3260945) has the molecular formula C30H24ClNO7 and a molecular weight of 545.98 g/mol. Its IUPAC name is 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 3260945
• Molecular Formula: C30H24ClNO7
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.12
• IUPAC Name: 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: Cc1c(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12
• InChI: InChI=1S/C30H24ClNO7/c1-15-21-12-23-24(18-5-7-19(31)8-6-18)14-38-27(23)16(2)28(21)39-30(37)22(15)13-26(34)32-25(29(35)36)11-17-3-9-20(33)10-4-17/h3-10,12,14,25,33H,11,13H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: AVHTVEVCVOSGKW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 129.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 3260945) is 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1c(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12.

What is the InChIKey of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is AVHTVEVCVOSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO7/c1-15-21-12-23-24(18-5-7-19(31)8-6-18)14-38-27(23)16(2)28(21)39-30(37)22(15)13-26(34)32-25(29(35)36)11-17-3-9-20(33)10-4-17/h3-10,12,14,25,33H,11,13H2,1-2H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 545.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 3260945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).