3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one

C16H13BrClNO — CID 1369200

IUPAC3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C16H13BrClNO/c1-11-2-4-12(5-3-11)16(20)8-9-19-13-6-7-14(17)15(18)10-13/h2-10,19H,1H3
InChIKeyRKKWOXLQAKRJNT-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.22
Rot. Bonds4

About 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one

3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 1369200) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID1369200
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C16H13BrClNO/c1-11-2-4-12(5-3-11)16(20)8-9-19-13-6-7-14(17)15(18)10-13/h2-10,19H,1H3
InChIKeyRKKWOXLQAKRJNT-UHFFFAOYSA-N
XLogP5.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.22
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)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one (CID 1369200) is 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=CNc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RKKWOXLQAKRJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-11-2-4-12(5-3-11)16(20)8-9-19-13-6-7-14(17)15(18)10-13/h2-10,19H,1H3.
What are the key properties of 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one?
3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 350.64 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 1369200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).