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

C16H13Cl2NO2 — CID 126106903

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
SMILESCc1cc(O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-10-8-12(20)3-5-15(10)19-7-6-16(21)13-4-2-11(17)9-14(13)18/h2-9,19-20H,1H3/b7-6+
InChIKeyUUTCKTLXJSRSPD-VOTSOKGWSA-N
MW322.19 g/mol
LogP4.82
Rot. Bonds4

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

(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one (PubChem CID 126106903) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
PubChem CID126106903
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
SMILESCc1cc(O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-10-8-12(20)3-5-15(10)19-7-6-16(21)13-4-2-11(17)9-14(13)18/h2-9,19-20H,1H3/b7-6+
InChIKeyUUTCKTLXJSRSPD-VOTSOKGWSA-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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
2,4-dichloro-N-(4-hydroxy-2-methylphenyl)benzamide
CID 849254
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 126195891
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
1-(4-ethylphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 4654270
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
(E)-1-(2,4-dichlorophenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 27191231
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 3830084
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one (CID 126106903) is (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one is Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one?
The InChIKey is UUTCKTLXJSRSPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-10-8-12(20)3-5-15(10)19-7-6-16(21)13-4-2-11(17)9-14(13)18/h2-9,19-20H,1H3/b7-6+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-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 (E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 126106903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).