(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one

C13H9ClO2S — CID 13352353

IUPAC(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1sccc1O
InChIInChI=1S/C13H9ClO2S/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+
InChIKeyFGOQWNHAVQTIHY-ZZXKWVIFSA-N
MW264.73 g/mol
LogP4.00
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one (PubChem CID 13352353) has the molecular formula C13H9ClO2S and a molecular weight of 264.73 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one
PubChem CID13352353
Molecular FormulaC13H9ClO2S
Molecular Weight264.73 g/mol
Exact Mass264.00
IUPAC Name(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1sccc1O
InChIInChI=1S/C13H9ClO2S/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+
InChIKeyFGOQWNHAVQTIHY-ZZXKWVIFSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
CID 69251799
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one (CID 13352353) is (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1sccc1O.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one?
The InChIKey is FGOQWNHAVQTIHY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9ClO2S/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one has a molecular weight of 264.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 13352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).