2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid

C31H37NO5 — CID 67659099

About 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid

2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid (PubChem CID 67659099) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid
• PubChem CID: 67659099
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid
• SMILES: CCC(NC(=O)c1ccccc1)(Oc1ccc(OC(C)c2ccc(CC(C)C)cc2)c(C)c1C)C(=O)O
• InChI: InChI=1S/C31H37NO5/c1-7-31(30(34)35,32-29(33)26-11-9-8-10-12-26)37-28-18-17-27(21(4)22(28)5)36-23(6)25-15-13-24(14-16-25)19-20(2)3/h8-18,20,23H,7,19H2,1-6H3,(H,32,33)(H,34,35)
• InChIKey: KAHLGYUCRSMFKS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid?

The IUPAC name of 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid (CID 67659099) is 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid.

What is the SMILES notation for 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid?

The canonical SMILES for 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid is CCC(NC(=O)c1ccccc1)(Oc1ccc(OC(C)c2ccc(CC(C)C)cc2)c(C)c1C)C(=O)O.

What is the InChIKey of 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid?

The InChIKey is KAHLGYUCRSMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-7-31(30(34)35,32-29(33)26-11-9-8-10-12-26)37-28-18-17-27(21(4)22(28)5)36-23(6)25-15-13-24(14-16-25)19-20(2)3/h8-18,20,23H,7,19H2,1-6H3,(H,32,33)(H,34,35).

What are the key properties of 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid?

2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid is sourced from PubChem (CID 67659099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).