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

C28H26ClFN2O4 — CID 124988631

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

2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid (PubChem CID 124988631) has the molecular formula C28H26ClFN2O4 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
• PubChem CID: 124988631
• Molecular Formula: C28H26ClFN2O4
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
• SMILES: CC[C@H](O)Cn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1
• InChI: InChI=1S/C28H26ClFN2O4/c1-2-23(33)16-32-26(20-6-4-8-22(30)14-20)15-25(31-32)24-12-18(13-28(34)35)9-10-27(24)36-17-19-5-3-7-21(29)11-19/h3-12,14-15,23,33H,2,13,16-17H2,1H3,(H,34,35)/t23-/m0/s1
• InChIKey: OODKOVSITRIPEM-QHCPKHFHSA-N
• XLogP: 5.99
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid (CID 124988631) is 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid is CC[C@H](O)Cn1nc(-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-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid?

The InChIKey is OODKOVSITRIPEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26ClFN2O4/c1-2-23(33)16-32-26(20-6-4-8-22(30)14-20)15-25(31-32)24-12-18(13-28(34)35)9-10-27(24)36-17-19-5-3-7-21(29)11-19/h3-12,14-15,23,33H,2,13,16-17H2,1H3,(H,34,35)/t23-/m0/s1.

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

2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 508.98 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 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-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 124988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).