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

C19H18N2O4 — CID 31524849

IUPACmethyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-20-18(23)15-4-3-5-16(12-15)21-17(22)11-8-13-6-9-14(10-7-13)19(24)25-2/h3-12H,1-2H3,(H,20,23)(H,21,22)/b11-8+
InChIKeyIFAHIHULTGROST-DHZHZOJOSA-N
MW338.36 g/mol
LogP2.48
Rot. Bonds5

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

methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 31524849) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID31524849
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-20-18(23)15-4-3-5-16(12-15)21-17(22)11-8-13-6-9-14(10-7-13)19(24)25-2/h3-12H,1-2H3,(H,20,23)(H,21,22)/b11-8+
InChIKeyIFAHIHULTGROST-DHZHZOJOSA-N
XLogP2.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
N-methyl-4-[(E)-3-[3-(morpholine-4-carbonyl)anilino]-3-oxoprop-1-enyl]benzamide
CID 55797078
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate (CID 31524849) is methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate is CNC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IFAHIHULTGROST-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-20-18(23)15-4-3-5-16(12-15)21-17(22)11-8-13-6-9-14(10-7-13)19(24)25-2/h3-12H,1-2H3,(H,20,23)(H,21,22)/b11-8+.
What are the key properties of methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.48, 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-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 31524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).