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

C16H12Br2ClNO — CID 39346904

IUPAC(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H12Br2ClNO/c1-10(20-13-6-7-15(19)14(18)9-13)8-16(21)11-2-4-12(17)5-3-11/h2-9,20H,1H3/b10-8+
InChIKeyYAXMRLGQMKDVSI-CSKARUKUSA-N
MW429.54 g/mol
LogP6.06
Rot. Bonds4

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

(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one (PubChem CID 39346904) has the molecular formula C16H12Br2ClNO and a molecular weight of 429.54 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
PubChem CID39346904
Molecular FormulaC16H12Br2ClNO
Molecular Weight429.54 g/mol
Exact Mass426.90
IUPAC Name(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H12Br2ClNO/c1-10(20-13-6-7-15(19)14(18)9-13)8-16(21)11-2-4-12(17)5-3-11/h2-9,20H,1H3/b10-8+
InChIKeyYAXMRLGQMKDVSI-CSKARUKUSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.06
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-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
2,4-dibromo-N-(3-bromo-4-chlorophenyl)benzamide
CID 107939196
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
4-bromo-N-(4-chloro-3-methoxyphenyl)benzamide
CID 107271772

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one (CID 39346904) is (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one?
The InChIKey is YAXMRLGQMKDVSI-CSKARUKUSA-N. The full InChI is InChI=1S/C16H12Br2ClNO/c1-10(20-13-6-7-15(19)14(18)9-13)8-16(21)11-2-4-12(17)5-3-11/h2-9,20H,1H3/b10-8+.
What are the key properties of (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one?
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one has a molecular weight of 429.54 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one is sourced from PubChem (CID 39346904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).