(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one

C18H14ClFO2 — CID 135254684

IUPAC(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
SMILESO=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFO2/c19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14/h1-10,12,21H,11H2/b2-1+,17-12+
InChIKeyCBVGBQJNKDNBLH-MGBJNMADSA-N
MW316.76 g/mol
LogP4.14
Rot. Bonds5

About (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one

(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one (PubChem CID 135254684) has the molecular formula C18H14ClFO2 and a molecular weight of 316.76 g/mol. Its IUPAC name is (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
PubChem CID135254684
Molecular FormulaC18H14ClFO2
Molecular Weight316.76 g/mol
Exact Mass316.07
IUPAC Name(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
SMILESO=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFO2/c19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14/h1-10,12,21H,11H2/b2-1+,17-12+
InChIKeyCBVGBQJNKDNBLH-MGBJNMADSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one
CID 165074713
(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one
CID 135254686
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599727
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2100522
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5388476
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(E)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enamide
CID 2338665

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one (CID 135254684) is (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one is O=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one?
The InChIKey is CBVGBQJNKDNBLH-MGBJNMADSA-N. The full InChI is InChI=1S/C18H14ClFO2/c19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14/h1-10,12,21H,11H2/b2-1+,17-12+.
What are the key properties of (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one?
(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one has a molecular weight of 316.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one is sourced from PubChem (CID 135254684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).