ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate

C19H18BrNO3 — CID 2291127

IUPACethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
SMILESC=C(CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H18BrNO3/c1-3-24-19(23)15-6-10-17(11-7-15)21-13(2)12-18(22)14-4-8-16(20)9-5-14/h4-11,21H,2-3,12H2,1H3
InChIKeyFVHGAOHKBAGNHW-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.82
Rot. Bonds7

About ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate

ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate (PubChem CID 2291127) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
PubChem CID2291127
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Nameethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
SMILESC=C(CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H18BrNO3/c1-3-24-19(23)15-6-10-17(11-7-15)21-13(2)12-18(22)14-4-8-16(20)9-5-14/h4-11,21H,2-3,12H2,1H3
InChIKeyFVHGAOHKBAGNHW-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291713
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
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ethyl 4-(4-acetamidophenyl)benzoate
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ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate (CID 2291127) is ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate is C=C(CC(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The InChIKey is FVHGAOHKBAGNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-3-24-19(23)15-6-10-17(11-7-15)21-13(2)12-18(22)14-4-8-16(20)9-5-14/h4-11,21H,2-3,12H2,1H3.
What are the key properties of ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate has a molecular weight of 388.26 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate is sourced from PubChem (CID 2291127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).