methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate

C17H15NO3 — CID 732141

IUPACmethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-8-5-9-15(12-14)18-16(19)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,18,19)/b11-10+
InChIKeyHBHIAXLWYNSFND-ZHACJKMWSA-N
MW281.31 g/mol
LogP3.13
Rot. Bonds4

About methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 732141) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID732141
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-8-5-9-15(12-14)18-16(19)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,18,19)/b11-10+
InChIKeyHBHIAXLWYNSFND-ZHACJKMWSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate (CID 732141) is methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is HBHIAXLWYNSFND-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)14-8-5-9-15(12-14)18-16(19)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,18,19)/b11-10+.
What are the key properties of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 732141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).