3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid

C32H32ClNO4 — CID 75231028

About 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 75231028) has the molecular formula C32H32ClNO4 and a molecular weight of 530.06 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 75231028
• Molecular Formula: C32H32ClNO4
• Molecular Weight: 530.06 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(OCc1ccc2ccccc2c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClNO4/c1-2-5-29(24-10-12-26(13-11-24)32(37)34-19-18-30(35)36)31(25-14-16-28(33)17-15-25)38-21-22-8-9-23-6-3-4-7-27(23)20-22/h3-4,6-17,20,29,31H,2,5,18-19,21H2,1H3,(H,34,37)(H,35,36)
• InChIKey: FZKRGIKEVZXWIZ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.06
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid (CID 75231028) is 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(OCc1ccc2ccccc2c1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is FZKRGIKEVZXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO4/c1-2-5-29(24-10-12-26(13-11-24)32(37)34-19-18-30(35)36)31(25-14-16-28(33)17-15-25)38-21-22-8-9-23-6-3-4-7-27(23)20-22/h3-4,6-17,20,29,31H,2,5,18-19,21H2,1H3,(H,34,37)(H,35,36).

What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 530.06 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 75231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).