(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H13ClO2 — CID 44632190

IUPAC(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C16H13ClO2/c1-11-2-4-12(5-3-11)15(18)8-6-13-10-14(17)7-9-16(13)19/h2-10,19H,1H3/b8-6+
InChIKeyPWCNSMBSDIDCRH-SOFGYWHQSA-N
MW272.73 g/mol
LogP4.25
Rot. Bonds3

About (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 44632190) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID44632190
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C16H13ClO2/c1-11-2-4-12(5-3-11)15(18)8-6-13-10-14(17)7-9-16(13)19/h2-10,19H,1H3/b8-6+
InChIKeyPWCNSMBSDIDCRH-SOFGYWHQSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.25
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

1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
CID 91586373
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 171935666
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 162624424
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 44632190) is (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)cc1.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is PWCNSMBSDIDCRH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-11-2-4-12(5-3-11)15(18)8-6-13-10-14(17)7-9-16(13)19/h2-10,19H,1H3/b8-6+.
What are the key properties of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 272.73 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 44632190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).