2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid

C25H23ClN2O3 — CID 142810968

About 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid

2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid (PubChem CID 142810968) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid
• PubChem CID: 142810968
• Molecular Formula: C25H23ClN2O3
• Molecular Weight: 434.92 g/mol
• Exact Mass: 434.14
• IUPAC Name: 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid
• SMILES: C=C/C=C(\C=C)c1cc(-c2cc(Cl)ccc2OC(C(=O)O)c2ccccc2)nn1CC
• InChI: InChI=1S/C25H23ClN2O3/c1-4-10-17(5-2)22-16-21(27-28(22)6-3)20-15-19(26)13-14-23(20)31-24(25(29)30)18-11-8-7-9-12-18/h4-5,7-16,24H,1-2,6H2,3H3,(H,29,30)/b17-10+
• InChIKey: WHKIQLQFFXIYEJ-LICLKQGHSA-N
• XLogP: 6.18
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.92
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid?

The IUPAC name of 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid (CID 142810968) is 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid.

What is the SMILES notation for 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid?

The canonical SMILES for 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid is C=C/C=C(\C=C)c1cc(-c2cc(Cl)ccc2OC(C(=O)O)c2ccccc2)nn1CC.

What is the InChIKey of 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid?

The InChIKey is WHKIQLQFFXIYEJ-LICLKQGHSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-4-10-17(5-2)22-16-21(27-28(22)6-3)20-15-19(26)13-14-23(20)31-24(25(29)30)18-11-8-7-9-12-18/h4-5,7-16,24H,1-2,6H2,3H3,(H,29,30)/b17-10+.

What are the key properties of 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid?

2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid has a molecular weight of 434.92 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 142810968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).