(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'}

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Related Compounds

4,4'-Dihydroxybenzophenone
CID 69150
4-Hydroxybenzophenone
CID 14347
4'-Hydroxychalcone
CID 5282362
4-Hydroxychalcone
CID 5282361
Phenolphthalin
CID 66494
4,4'-Dihydroxychalcone
CID 5467477
Platyphyllenone
CID 23786382
Irenolone
CID 2754650
Hydroxyanigorufone
CID 11471752
1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]-
CID 3033966
[4-(4-Hydroxy-benzoyl)-phenyl]-(4-hydroxy-phenyl)-methanone
CID 331833
Benzyl 4-hydroxyphenyl ketone
CID 75607

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).