3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid

C34H31ClN2O4 — CID 129455672

About 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid

3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid (PubChem CID 129455672) has the molecular formula C34H31ClN2O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
• PubChem CID: 129455672
• Molecular Formula: C34H31ClN2O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.20
• IUPAC Name: 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1cc(-c2cc(CCC(=O)O)ccc2OCc2cccc(Cl)c2)nn1CCc1ccccc1
• InChI: InChI=1S/C34H31ClN2O4/c1-40-32-13-6-5-12-28(32)31-22-30(36-37(31)19-18-24-8-3-2-4-9-24)29-21-25(15-17-34(38)39)14-16-33(29)41-23-26-10-7-11-27(35)20-26/h2-14,16,20-22H,15,17-19,23H2,1H3,(H,38,39)
• InChIKey: JDPHALNZLKGPHV-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid (CID 129455672) is 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid is COc1ccccc1-c1cc(-c2cc(CCC(=O)O)ccc2OCc2cccc(Cl)c2)nn1CCc1ccccc1.

What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid?

The InChIKey is JDPHALNZLKGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O4/c1-40-32-13-6-5-12-28(32)31-22-30(36-37(31)19-18-24-8-3-2-4-9-24)29-21-25(15-17-34(38)39)14-16-33(29)41-23-26-10-7-11-27(35)20-26/h2-14,16,20-22H,15,17-19,23H2,1H3,(H,38,39).

What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid?

3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid has a molecular weight of 567.09 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 129455672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).