2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid

C32H26ClFN2O4 — CID 110076754

About 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid

2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid (PubChem CID 110076754) has the molecular formula C32H26ClFN2O4 and a molecular weight of 557.02 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
• PubChem CID: 110076754
• Molecular Formula: C32H26ClFN2O4
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.16
• IUPAC Name: 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
• SMILES: COc1ccccc1Cn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1
• InChI: InChI=1S/C32H26ClFN2O4/c1-39-30-11-3-2-7-24(30)19-36-29(23-8-5-10-26(34)17-23)18-28(35-36)27-15-21(16-32(37)38)12-13-31(27)40-20-22-6-4-9-25(33)14-22/h2-15,17-18H,16,19-20H2,1H3,(H,37,38)
• InChIKey: UYZUWWWBGRZZME-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid (CID 110076754) is 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid is COc1ccccc1Cn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1.

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

The InChIKey is UYZUWWWBGRZZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN2O4/c1-39-30-11-3-2-7-24(30)19-36-29(23-8-5-10-26(34)17-23)18-28(35-36)27-15-21(16-32(37)38)12-13-31(27)40-20-22-6-4-9-25(33)14-22/h2-15,17-18H,16,19-20H2,1H3,(H,37,38).

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

2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 557.02 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 110076754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).