(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

C27H21FO2 — CID 175715465

IUPAC(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C27H21FO2/c28-24-12-8-20(9-13-24)22-7-4-17-27(19-22,23-10-14-25(29)15-11-23)18-16-26(30)21-5-2-1-3-6-21/h1-18,29H,19H2/b18-16+
InChIKeyPSXMFOORCWBYJR-FBMGVBCBSA-N
MW396.46 g/mol
LogP6.25
Rot. Bonds5

About (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 175715465) has the molecular formula C27H21FO2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID175715465
Molecular FormulaC27H21FO2
Molecular Weight396.46 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C27H21FO2/c28-24-12-8-20(9-13-24)22-7-4-17-27(19-22,23-10-14-25(29)15-11-23)18-16-26(30)21-5-2-1-3-6-21/h1-18,29H,19H2/b18-16+
InChIKeyPSXMFOORCWBYJR-FBMGVBCBSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one 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

(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 175715523
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
1-N-(4-fluorophenyl)-1-N'-hydroxy-5-phenylcyclohexa-2,4-diene-1,1-dicarboxamide
CID 87529543
(E)-3-[3-(4-fluorophenyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 57390960
(E)-3-[3-(4-fluorophenyl)phenyl]-1-phenylprop-2-en-1-one
CID 137321349
carbamic acid;4-fluorophenol
CID 67037635
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(Z)-3-amino-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
CID 102206205
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
5-phenylcyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 130276656
6-amino-6-fluoro-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-ol
CID 175168163
(2E,4E)-5-(4-hydroxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 134140486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (CID 175715465) is (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is PSXMFOORCWBYJR-FBMGVBCBSA-N. The full InChI is InChI=1S/C27H21FO2/c28-24-12-8-20(9-13-24)22-7-4-17-27(19-22,23-10-14-25(29)15-11-23)18-16-26(30)21-5-2-1-3-6-21/h1-18,29H,19H2/b18-16+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 396.46 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 175715465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).