(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one

C15H11BrClNO — CID 51042951

IUPAC(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO/c16-12-7-5-11(6-8-12)15(19)9-10-18-14-4-2-1-3-13(14)17/h1-10,18H/b10-9+
InChIKeyHFVHXQRLKAHTLX-MDZDMXLPSA-N
MW336.62 g/mol
LogP4.91
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one (PubChem CID 51042951) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
PubChem CID51042951
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO/c16-12-7-5-11(6-8-12)15(19)9-10-18-14-4-2-1-3-13(14)17/h1-10,18H/b10-9+
InChIKeyHFVHXQRLKAHTLX-MDZDMXLPSA-N
XLogP4.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.91
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

1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
3-(2-aminoanilino)-1-(4-bromophenyl)prop-2-en-1-one
CID 171157320
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(Z)-3-(2-chloroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582647
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
CID 2253002
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one
CID 2277485
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one (CID 51042951) is (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one is O=C(/C=C/Nc1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one?
The InChIKey is HFVHXQRLKAHTLX-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-12-7-5-11(6-8-12)15(19)9-10-18-14-4-2-1-3-13(14)17/h1-10,18H/b10-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one has a molecular weight of 336.62 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one is sourced from PubChem (CID 51042951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).