(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid

C32H28ClFN2O3 — CID 86270613

About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 86270613) has the molecular formula C32H28ClFN2O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 86270613
• Molecular Formula: C32H28ClFN2O3
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.18
• IUPAC Name: (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cnn(CCO)c3)cc2)cc1
• InChI: InChI=1S/C32H28ClFN2O3/c33-29-18-27(34)13-14-28(29)32(23-2-1-3-23)31(24-7-4-21(5-8-24)6-15-30(38)39)25-11-9-22(10-12-25)26-19-35-36(20-26)16-17-37/h4-15,18-20,23,37H,1-3,16-17H2,(H,38,39)/b15-6+,32-31+
• InChIKey: CHSNWKZZFGMCFH-MEOMNHLGSA-N
• XLogP: 7.19
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 86270613) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cnn(CCO)c3)cc2)cc1.

What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is CHSNWKZZFGMCFH-MEOMNHLGSA-N. The full InChI is InChI=1S/C32H28ClFN2O3/c33-29-18-27(34)13-14-28(29)32(23-2-1-3-23)31(24-7-4-21(5-8-24)6-15-30(38)39)25-11-9-22(10-12-25)26-19-35-36(20-26)16-17-37/h4-15,18-20,23,37H,1-3,16-17H2,(H,38,39)/b15-6+,32-31+.

What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 543.04 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86270613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).