[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate

C22H21FO3 — CID 96883038

IUPAC[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESO=C(/C=C\c1ccc(OC(=O)C2CCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2/b15-8-
InChIKeyNOVVHPDAPKMLMY-NVNXTCNLSA-N
MW352.41 g/mol
LogP5.21
Rot. Bonds5

About [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate

[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate (PubChem CID 96883038) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
PubChem CID96883038
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESO=C(/C=C\c1ccc(OC(=O)C2CCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2/b15-8-
InChIKeyNOVVHPDAPKMLMY-NVNXTCNLSA-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'}

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Related Compounds

[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 6266798
[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
CID 5088273
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate (CID 96883038) is [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is O=C(/C=C\c1ccc(OC(=O)C2CCCCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The InChIKey is NOVVHPDAPKMLMY-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H21FO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2/b15-8-.
What are the key properties of [4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
[4-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]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-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 96883038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).