2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid

C30H42N2O4 — CID 91431150

About 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid

2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid (PubChem CID 91431150) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
• PubChem CID: 91431150
• Molecular Formula: C30H42N2O4
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.31
• IUPAC Name: 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(CC)C(=O)O)cc2OCCCC)c1
• InChI: InChI=1S/C30H42N2O4/c1-5-8-10-11-12-18-31-30(35)32(4)26-15-13-14-25(22-26)27-17-16-23(20-24(7-3)29(33)34)21-28(27)36-19-9-6-2/h13-17,20-22H,5-12,18-19H2,1-4H3,(H,31,35)(H,33,34)
• InChIKey: QUIMPVOHISCXKW-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid?

The IUPAC name of 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid (CID 91431150) is 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid.

What is the SMILES notation for 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid?

The canonical SMILES for 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(CC)C(=O)O)cc2OCCCC)c1.

What is the InChIKey of 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid?

The InChIKey is QUIMPVOHISCXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-5-8-10-11-12-18-31-30(35)32(4)26-15-13-14-25(22-26)27-17-16-23(20-24(7-3)29(33)34)21-28(27)36-19-9-6-2/h13-17,20-22H,5-12,18-19H2,1-4H3,(H,31,35)(H,33,34).

What are the key properties of 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid?

2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid has a molecular weight of 494.68 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 91431150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).