(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one

C10H9ClO2 — CID 131238884

IUPAC(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Cl)c1O
InChIInChI=1S/C10H9ClO2/c1-2-4-9(12)7-5-3-6-8(11)10(7)13/h2-6,13H,1H3/b4-2+
InChIKeyVIVCFZJSJDQAMJ-DUXPYHPUSA-N
MW196.63 g/mol
LogP2.80
Rot. Bonds2

About (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one

(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one (PubChem CID 131238884) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
PubChem CID131238884
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Cl)c1O
InChIInChI=1S/C10H9ClO2/c1-2-4-9(12)7-5-3-6-8(11)10(7)13/h2-6,13H,1H3/b4-2+
InChIKeyVIVCFZJSJDQAMJ-DUXPYHPUSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.80
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)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
1-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
1-(2-chloro-3-pyridinyl)but-2-en-1-one
CID 78128433
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 110209234
1-(3-fluoro-2-methylphenyl)but-2-en-1-one
CID 162367082
3-chloro-2-hydroxybenzohydrazide;hydrochloride
CID 130771033
(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
CID 146010856
3-chloro-N,N-diethyl-2-hydroxybenzamide
CID 68591956
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 59967817
1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 69448571
1-(2-but-2-enoylphenyl)but-2-en-1-one;ethenoxyethene
CID 70261829

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one (CID 131238884) is (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one is C/C=C/C(=O)c1cccc(Cl)c1O.
What is the InChIKey of (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one?
The InChIKey is VIVCFZJSJDQAMJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-2-4-9(12)7-5-3-6-8(11)10(7)13/h2-6,13H,1H3/b4-2+.
What are the key properties of (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one?
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one has a molecular weight of 196.63 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one is sourced from PubChem (CID 131238884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).