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

C16H13Br2NO — CID 39346840

IUPAC(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H13Br2NO/c1-11(19-15-4-2-3-14(18)10-15)9-16(20)12-5-7-13(17)8-6-12/h2-10,19H,1H3/b11-9+
InChIKeyDXTWMIBYCKJWBT-PKNBQFBNSA-N
MW395.09 g/mol
LogP5.41
Rot. Bonds4

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

(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one (PubChem CID 39346840) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
PubChem CID39346840
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H13Br2NO/c1-11(19-15-4-2-3-14(18)10-15)9-16(20)12-5-7-13(17)8-6-12/h2-10,19H,1H3/b11-9+
InChIKeyDXTWMIBYCKJWBT-PKNBQFBNSA-N
XLogP5.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.09
LogP ≤ 55.41
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-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
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
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
N-(3-bromophenyl)-3-methoxybut-2-enamide
CID 54535073
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
4-N-(3-bromophenyl)benzene-1,4-dicarboxamide
CID 30844565

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one (CID 39346840) is (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one?
The InChIKey is DXTWMIBYCKJWBT-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H13Br2NO/c1-11(19-15-4-2-3-14(18)10-15)9-16(20)12-5-7-13(17)8-6-12/h2-10,19H,1H3/b11-9+.
What are the key properties of (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one?
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one has a molecular weight of 395.09 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one is sourced from PubChem (CID 39346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).