(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid

C19H14BrNO6 — CID 22779600

IUPAC(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H14BrNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-10H,11H2,(H,21,23)(H,24,25)/b10-9+
InChIKeyVUPILHQVPTTXFG-MDZDMXLPSA-N
MW432.23 g/mol
LogP3.07
Rot. Bonds7

About (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid (PubChem CID 22779600) has the molecular formula C19H14BrNO6 and a molecular weight of 432.23 g/mol. Its IUPAC name is (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
PubChem CID22779600
Molecular FormulaC19H14BrNO6
Molecular Weight432.23 g/mol
Exact Mass431.00
IUPAC Name(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H14BrNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-10H,11H2,(H,21,23)(H,24,25)/b10-9+
InChIKeyVUPILHQVPTTXFG-MDZDMXLPSA-N
XLogP3.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid (CID 22779600) is (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The InChIKey is VUPILHQVPTTXFG-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H14BrNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-10H,11H2,(H,21,23)(H,24,25)/b10-9+.
What are the key properties of (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid has a molecular weight of 432.23 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22779600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).