4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid

C17H14BrNO3 — CID 1276376

IUPAC4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCC(=CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14BrNO3/c1-11(10-16(20)12-2-6-14(18)7-3-12)19-15-8-4-13(5-9-15)17(21)22/h2-10,19H,1H3,(H,21,22)
InChIKeyGMGZIGIETDYGCJ-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.35
Rot. Bonds5

About 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid

4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 1276376) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
PubChem CID1276376
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCC(=CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14BrNO3/c1-11(10-16(20)12-2-6-14(18)7-3-12)19-15-8-4-13(5-9-15)17(21)22/h2-10,19H,1H3,(H,21,22)
InChIKeyGMGZIGIETDYGCJ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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

(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
(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)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
CID 1100946
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid (CID 1276376) is 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid is CC(=CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is GMGZIGIETDYGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-11(10-16(20)12-2-6-14(18)7-3-12)19-15-8-4-13(5-9-15)17(21)22/h2-10,19H,1H3,(H,21,22).
What are the key properties of 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 360.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 1276376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).