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

C30H24ClNO6 — CID 3799317

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

3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid (PubChem CID 3799317) has the molecular formula C30H24ClNO6 and a molecular weight of 529.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
• PubChem CID: 3799317
• Molecular Formula: C30H24ClNO6
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.13
• IUPAC Name: 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
• SMILES: Cc1oc2cc3oc(=O)c(CC(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1-c1ccccc1
• InChI: InChI=1S/C30H24ClNO6/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)32-24(29(34)35)12-18-8-10-20(31)11-9-18/h3-11,13,15,24H,12,14H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: NLHKZWUMUNUODH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid (CID 3799317) is 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid.

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

The canonical SMILES for 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid is Cc1oc2cc3oc(=O)c(CC(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1-c1ccccc1.

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

The InChIKey is NLHKZWUMUNUODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO6/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)32-24(29(34)35)12-18-8-10-20(31)11-9-18/h3-11,13,15,24H,12,14H2,1-2H3,(H,32,33)(H,34,35).

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

3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid has a molecular weight of 529.98 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 3799317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).