methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate

C21H21NO3 — CID 22626064

IUPACmethyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
SMILESC#Cc1ccccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC
InChIInChI=1S/C21H21NO3/c1-5-15-8-6-7-9-17(15)18-11-10-16(12-19(18)21(24)25-4)20(23)22-13-14(2)3/h1,6-12,14H,13H2,2-4H3,(H,22,23)
InChIKeyZUDQVDAHOSVUMB-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate

methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 22626064) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID22626064
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
SMILESC#Cc1ccccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC
InChIInChI=1S/C21H21NO3/c1-5-15-8-6-7-9-17(15)18-11-10-16(12-19(18)21(24)25-4)20(23)22-13-14(2)3/h1,6-12,14H,13H2,2-4H3,(H,22,23)
InChIKeyZUDQVDAHOSVUMB-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate (CID 22626064) is methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate is C#Cc1ccccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is ZUDQVDAHOSVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-5-15-8-6-7-9-17(15)18-11-10-16(12-19(18)21(24)25-4)20(23)22-13-14(2)3/h1,6-12,14H,13H2,2-4H3,(H,22,23).
What are the key properties of methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate?
methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 22626064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).