1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one

C16H13Cl2NO2 — CID 889011

IUPAC1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
SMILESCc1ccc(O)c(NC=CC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2NO2/c1-10-2-5-16(21)14(8-10)19-7-6-15(20)12-4-3-11(17)9-13(12)18/h2-9,19,21H,1H3
InChIKeyZAGNQLKTOQGEII-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.82
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one (PubChem CID 889011) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
PubChem CID889011
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
SMILESCc1ccc(O)c(NC=CC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2NO2/c1-10-2-5-16(21)14(8-10)19-7-6-15(20)12-4-3-11(17)9-13(12)18/h2-9,19,21H,1H3
InChIKeyZAGNQLKTOQGEII-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 126106903
(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 126195891
3-(5-chloro-2-hydroxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 876362
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 3830084
(E)-1-(2,4-dichlorophenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 27191231
4-(2,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-4-oxobut-2-enamide
CID 54352026
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one (CID 889011) is 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one is Cc1ccc(O)c(NC=CC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
The InChIKey is ZAGNQLKTOQGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-10-2-5-16(21)14(8-10)19-7-6-15(20)12-4-3-11(17)9-13(12)18/h2-9,19,21H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one has a molecular weight of 322.19 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 889011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).