3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

C16H14ClNO3 — CID 870858

IUPAC3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C16H14ClNO3/c1-21-13-5-2-11(3-6-13)15(19)8-9-18-14-7-4-12(17)10-16(14)20/h2-10,18,20H,1H3
InChIKeyQCHUWDXRIDTJOO-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.86
Rot. Bonds5

About 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 870858) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID870858
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C16H14ClNO3/c1-21-13-5-2-11(3-6-13)15(19)8-9-18-14-7-4-12(17)10-16(14)20/h2-10,18,20H,1H3
InChIKeyQCHUWDXRIDTJOO-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7285285
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
3-(5-chloro-2-hydroxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 876362
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 870858) is 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=CNc2ccc(Cl)cc2O)cc1.
What is the InChIKey of 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QCHUWDXRIDTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-21-13-5-2-11(3-6-13)15(19)8-9-18-14-7-4-12(17)10-16(14)20/h2-10,18,20H,1H3.
What are the key properties of 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 303.75 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 870858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).