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

C27H22O2 — CID 175715523

IUPAC(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H22O2/c28-25-15-13-24(14-16-25)27(19-17-26(29)22-10-5-2-6-11-22)18-7-12-23(20-27)21-8-3-1-4-9-21/h1-19,28H,20H2/b19-17+
InChIKeyJIOHDTFRDYHLAA-HTXNQAPBSA-N
MW378.47 g/mol
LogP6.11
Rot. Bonds5

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

(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 175715523) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID175715523
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H22O2/c28-25-15-13-24(14-16-25)27(19-17-26(29)22-10-5-2-6-11-22)18-7-12-23(20-27)21-8-3-1-4-9-21/h1-19,28H,20H2/b19-17+
InChIKeyJIOHDTFRDYHLAA-HTXNQAPBSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.11
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

(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 175715465
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
5-phenylcyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 130276656
bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 70131463
1-(hydroxymethyl)-5-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 174545418
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699547
5,5-difluoro-1-phenylcyclohexa-1,3-diene
CID 21252411
benzene-1,4-diol;bis(1,1'-biphenyl)
CID 161250566
(2E,4E)-5-(4-hydroxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 134140486
(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid
CID 151637741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (CID 175715523) is (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/C1(c2ccc(O)cc2)C=CC=C(c2ccccc2)C1)c1ccccc1.
What is the InChIKey of (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is JIOHDTFRDYHLAA-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H22O2/c28-25-15-13-24(14-16-25)27(19-17-26(29)22-10-5-2-6-11-22)18-7-12-23(20-27)21-8-3-1-4-9-21/h1-19,28H,20H2/b19-17+.
What are the key properties of (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 378.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 175715523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).