2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid

C29H31NO6 — CID 3840770

About 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid

2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid (PubChem CID 3840770) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
• PubChem CID: 3840770
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
• SMILES: CCCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O
• InChI: InChI=1S/C29H31NO6/c1-5-6-12-23(28(32)33)30-24(31)14-13-20-16(2)21-15-22-25(19-10-8-7-9-11-19)18(4)35-27(22)17(3)26(21)36-29(20)34/h7-11,15,23H,5-6,12-14H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: HJKBOERIDJKGHW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.82
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 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid?

The IUPAC name of 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid (CID 3840770) is 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid?

The canonical SMILES for 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid is CCCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O.

What is the InChIKey of 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid?

The InChIKey is HJKBOERIDJKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-5-6-12-23(28(32)33)30-24(31)14-13-20-16(2)21-15-22-25(19-10-8-7-9-11-19)18(4)35-27(22)17(3)26(21)36-29(20)34/h7-11,15,23H,5-6,12-14H2,1-4H3,(H,30,31)(H,32,33).

What are the key properties of 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid?

2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 3840770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).