(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid

C17H14BrNO3 — CID 7256449

IUPAC(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C17H14BrNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-
InChIKeyAKJIVUFOVCGXCK-GDNBJRDFSA-N
MW360.21 g/mol
LogP4.02
Rot. Bonds5

About (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 7256449) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID7256449
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C17H14BrNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-
InChIKeyAKJIVUFOVCGXCK-GDNBJRDFSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 2208554
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
4-bromo-N'-methyl-N-(4-methylphenyl)benzenecarboximidamide
CID 3326849

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid (CID 7256449) is (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)O)cc1.
What is the InChIKey of (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is AKJIVUFOVCGXCK-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-.
What are the key properties of (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 360.21 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 7256449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).