(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal

C9H7ClO2 — CID 131234249

IUPAC(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C9H7ClO2/c10-9-6-8(12)4-3-7(9)2-1-5-11/h1-6,12H/b2-1+
InChIKeyAUUXKNJRIVGZPH-OWOJBTEDSA-N
MW182.61 g/mol
LogP2.26
Rot. Bonds2

About (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal

(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal (PubChem CID 131234249) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal
PubChem CID131234249
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C9H7ClO2/c10-9-6-8(12)4-3-7(9)2-1-5-11/h1-6,12H/b2-1+
InChIKeyAUUXKNJRIVGZPH-OWOJBTEDSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enal
CID 75293985
(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 67106842
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
N-[3-(2-chloro-4-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465018
(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
CID 143512084
3-[5-hydroxy-2-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459783
(Z)-3-(4-hydroxyphenyl)prop-2-enal
CID 57400876
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-enal
CID 169458967
3-(4-fluoro-2-hydroxyphenyl)prop-2-enal
CID 169458747
3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
CID 169459077
(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal
CID 87405223

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal (CID 131234249) is (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal is O=C/C=C/c1ccc(O)cc1Cl.
What is the InChIKey of (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal?
The InChIKey is AUUXKNJRIVGZPH-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-9-6-8(12)4-3-7(9)2-1-5-11/h1-6,12H/b2-1+.
What are the key properties of (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal?
(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal has a molecular weight of 182.61 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 131234249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).