(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one

C17H16BrNO2 — CID 5408042

IUPAC(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
SMILESCOc1ccc(N/C(C)=C\C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-12(19-15-7-9-16(21-2)10-8-15)11-17(20)13-3-5-14(18)6-4-13/h3-11,19H,1-2H3/b12-11-
InChIKeyCBGNQLGZLNOBEZ-QXMHVHEDSA-N
MW346.22 g/mol
LogP4.66
Rot. Bonds5

About (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one

(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one (PubChem CID 5408042) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
PubChem CID5408042
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
SMILESCOc1ccc(N/C(C)=C\C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-12(19-15-7-9-16(21-2)10-8-15)11-17(20)13-3-5-14(18)6-4-13/h3-11,19H,1-2H3/b12-11-
InChIKeyCBGNQLGZLNOBEZ-QXMHVHEDSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
CID 5438972
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5416106
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one (CID 5408042) is (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one is COc1ccc(N/C(C)=C\C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The InChIKey is CBGNQLGZLNOBEZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12(19-15-7-9-16(21-2)10-8-15)11-17(20)13-3-5-14(18)6-4-13/h3-11,19H,1-2H3/b12-11-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one has a molecular weight of 346.22 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one is sourced from PubChem (CID 5408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).