3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid

C35H44F2N2O5 — CID 10211024

About 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid

3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid (PubChem CID 10211024) has the molecular formula C35H44F2N2O5 and a molecular weight of 610.74 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
• PubChem CID: 10211024
• Molecular Formula: C35H44F2N2O5
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.32
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
• SMILES: CCCCCCCN(CCOc1ccc(CC(C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C35H44F2N2O5/c1-5-6-7-8-9-20-39(34(42)38-32-19-14-28(36)23-31(32)37)21-22-43-29-15-10-26(11-16-29)24-35(4,33(40)41)44-30-17-12-27(13-18-30)25(2)3/h10-19,23,25H,5-9,20-22,24H2,1-4H3,(H,38,42)(H,40,41)
• InChIKey: HPTZYZRVCVNCLM-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	8.44
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-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid (CID 10211024) is 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid is CCCCCCCN(CCOc1ccc(CC(C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?

The InChIKey is HPTZYZRVCVNCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N2O5/c1-5-6-7-8-9-20-39(34(42)38-32-19-14-28(36)23-31(32)37)21-22-43-29-15-10-26(11-16-29)24-35(4,33(40)41)44-30-17-12-27(13-18-30)25(2)3/h10-19,23,25H,5-9,20-22,24H2,1-4H3,(H,38,42)(H,40,41).

What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?

3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 610.74 g/mol, XLogP of 8.44, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 10211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).