3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H40F2N2O5 — CID 22232732

About 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232732) has the molecular formula C30H40F2N2O5 and a molecular weight of 546.66 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232732
• Molecular Formula: C30H40F2N2O5
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.29
• IUPAC Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C30H40F2N2O5/c1-2-38-28(29(35)36)20-23-11-14-25(15-12-23)39-19-18-34(17-7-6-10-22-8-4-3-5-9-22)30(37)33-27-16-13-24(31)21-26(27)32/h11-16,21-22,28H,2-10,17-20H2,1H3,(H,33,37)(H,35,36)
• InChIKey: VWFSSWLDNYWGTQ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232732) is 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is VWFSSWLDNYWGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O5/c1-2-38-28(29(35)36)20-23-11-14-25(15-12-23)39-19-18-34(17-7-6-10-22-8-4-3-5-9-22)30(37)33-27-16-13-24(31)21-26(27)32/h11-16,21-22,28H,2-10,17-20H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 546.66 g/mol, XLogP of 6.66, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).