methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate

C18H16N2O4 — CID 8884646

IUPACmethyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)14-5-2-12(3-6-14)4-11-16(21)20-15-9-7-13(8-10-15)17(19)22/h2-11H,1H3,(H2,19,22)(H,20,21)/b11-4+
InChIKeyZDENRUXHLHKTRS-NYYWCZLTSA-N
MW324.34 g/mol
LogP2.22
Rot. Bonds5

About methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 8884646) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID8884646
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)14-5-2-12(3-6-14)4-11-16(21)20-15-9-7-13(8-10-15)17(19)22/h2-11H,1H3,(H2,19,22)(H,20,21)/b11-4+
InChIKeyZDENRUXHLHKTRS-NYYWCZLTSA-N
XLogP2.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
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methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
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methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
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methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate (CID 8884646) is methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZDENRUXHLHKTRS-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-18(23)14-5-2-12(3-6-14)4-11-16(21)20-15-9-7-13(8-10-15)17(19)22/h2-11H,1H3,(H2,19,22)(H,20,21)/b11-4+.
What are the key properties of methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8884646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).