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

C20H21NO3 — CID 2291713

IUPACethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
SMILESC=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)17-9-11-18(12-10-17)21-15(3)13-19(22)16-7-5-14(2)6-8-16/h5-12,21H,3-4,13H2,1-2H3
InChIKeyMHQANZUCTMVKBA-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.37
Rot. Bonds7

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

ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate (PubChem CID 2291713) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
PubChem CID2291713
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
SMILESC=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)17-9-11-18(12-10-17)21-15(3)13-19(22)16-7-5-14(2)6-8-16/h5-12,21H,3-4,13H2,1-2H3
InChIKeyMHQANZUCTMVKBA-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
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ethyl 4-methylbenzoate;hydrochloride
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ethane;ethyl 4-methylbenzoate
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ethyl 4-(4-acetamidophenyl)benzoate
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ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
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[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
CID 18381040
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate (CID 2291713) is ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate is C=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
The InChIKey is MHQANZUCTMVKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-24-20(23)17-9-11-18(12-10-17)21-15(3)13-19(22)16-7-5-14(2)6-8-16/h5-12,21H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate?
ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate has a molecular weight of 323.39 g/mol, XLogP of 4.37, 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-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate is sourced from PubChem (CID 2291713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).