methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate

C19H18N2O4 — CID 34059862

IUPACmethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-13(22)20-16-9-6-14(7-10-16)8-11-18(23)21-17-5-3-4-15(12-17)19(24)25-2/h3-12H,1-2H3,(H,20,22)(H,21,23)/b11-8+
InChIKeyGSMVMIXGFHXHQM-DHZHZOJOSA-N
MW338.36 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 34059862) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
PubChem CID34059862
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-13(22)20-16-9-6-14(7-10-16)8-11-18(23)21-17-5-3-4-15(12-17)19(24)25-2/h3-12H,1-2H3,(H,20,22)(H,21,23)/b11-8+
InChIKeyGSMVMIXGFHXHQM-DHZHZOJOSA-N
XLogP3.08
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 ≤ 53.08
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

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32852031
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate (CID 34059862) is methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is GSMVMIXGFHXHQM-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(22)20-16-9-6-14(7-10-16)8-11-18(23)21-17-5-3-4-15(12-17)19(24)25-2/h3-12H,1-2H3,(H,20,22)(H,21,23)/b11-8+.
What are the key properties of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 338.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 34059862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).