[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate

C22H21FO3 — CID 5088273

IUPAC[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
SMILESO=C(C=Cc1ccccc1F)c1ccc(OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H21FO3/c23-20-9-5-4-6-16(20)12-15-21(24)17-10-13-19(14-11-17)26-22(25)18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2
InChIKeyMUJWCTOOAFBCRI-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.21
Rot. Bonds5

About [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate

[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate (PubChem CID 5088273) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
PubChem CID5088273
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
SMILESO=C(C=Cc1ccccc1F)c1ccc(OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H21FO3/c23-20-9-5-4-6-16(20)12-15-21(24)17-10-13-19(14-11-17)26-22(25)18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2
InChIKeyMUJWCTOOAFBCRI-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 96883038
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 6266798
(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
hydron;phenyl cycloheptanecarboxylate
CID 174768034
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate (CID 5088273) is [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate is O=C(C=Cc1ccccc1F)c1ccc(OC(=O)C2CCCCC2)cc1.
What is the InChIKey of [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate?
The InChIKey is MUJWCTOOAFBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c23-20-9-5-4-6-16(20)12-15-21(24)17-10-13-19(14-11-17)26-22(25)18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2.
What are the key properties of [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate?
[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate has a molecular weight of 352.41 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 5088273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).