methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate

C17H13NO3 — CID 44521601

IUPACmethyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2NC=O)cc1
InChIInChI=1S/C17H13NO3/c1-21-17(20)15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)18-12-19/h2-5,7-8,10-12H,1H3,(H,18,19)
InChIKeyMDRIQGHODRQDLP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.44
Rot. Bonds3

About methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate

methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate (PubChem CID 44521601) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
PubChem CID44521601
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2NC=O)cc1
InChIInChI=1S/C17H13NO3/c1-21-17(20)15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)18-12-19/h2-5,7-8,10-12H,1H3,(H,18,19)
InChIKeyMDRIQGHODRQDLP-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
CID 144819148
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
CID 101084979
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate (CID 44521601) is methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccccc2NC=O)cc1.
What is the InChIKey of methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate?
The InChIKey is MDRIQGHODRQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(20)15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)18-12-19/h2-5,7-8,10-12H,1H3,(H,18,19).
What are the key properties of methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate?
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate is sourced from PubChem (CID 44521601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).