methyl 2-(3-phenylprop-2-ynoylamino)benzoate

C17H13NO3 — CID 6467561

IUPACmethyl 2-(3-phenylprop-2-ynoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-9-5-6-10-15(14)18-16(19)12-11-13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19)
InChIKeySJDMXYYFJKDUOD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.46
Rot. Bonds2

About methyl 2-(3-phenylprop-2-ynoylamino)benzoate

methyl 2-(3-phenylprop-2-ynoylamino)benzoate (PubChem CID 6467561) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-(3-phenylprop-2-ynoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-phenylprop-2-ynoylamino)benzoate
PubChem CID6467561
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 2-(3-phenylprop-2-ynoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-9-5-6-10-15(14)18-16(19)12-11-13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19)
InChIKeySJDMXYYFJKDUOD-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-phenylprop-2-ynamide
CID 43600037
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
CID 62534943
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[(2-fluoro-2-phenylacetyl)amino]benzoate
CID 10493506
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[(2-phenoxyphenyl)carbamoylamino]benzoate
CID 108992330
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[(2-methylpropan-2-yl)oxycarbamoylamino]benzoate
CID 87422659

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylprop-2-ynoylamino)benzoate?
The IUPAC name of methyl 2-(3-phenylprop-2-ynoylamino)benzoate (CID 6467561) is methyl 2-(3-phenylprop-2-ynoylamino)benzoate.
What is the SMILES notation for methyl 2-(3-phenylprop-2-ynoylamino)benzoate?
The canonical SMILES for methyl 2-(3-phenylprop-2-ynoylamino)benzoate is COC(=O)c1ccccc1NC(=O)C#Cc1ccccc1.
What is the InChIKey of methyl 2-(3-phenylprop-2-ynoylamino)benzoate?
The InChIKey is SJDMXYYFJKDUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(20)14-9-5-6-10-15(14)18-16(19)12-11-13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 2-(3-phenylprop-2-ynoylamino)benzoate?
methyl 2-(3-phenylprop-2-ynoylamino)benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylprop-2-ynoylamino)benzoate is sourced from PubChem (CID 6467561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).