methyl 5-(2-phenylethynyl)furan-2-carboxylate

C14H10O3 — CID 683988

IUPACmethyl 5-(2-phenylethynyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C14H10O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3
InChIKeyXBGYVGZZCQDFDV-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.47
Rot. Bonds1

About methyl 5-(2-phenylethynyl)furan-2-carboxylate

methyl 5-(2-phenylethynyl)furan-2-carboxylate (PubChem CID 683988) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 5-(2-phenylethynyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-phenylethynyl)furan-2-carboxylate
PubChem CID683988
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Namemethyl 5-(2-phenylethynyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C14H10O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3
InChIKeyXBGYVGZZCQDFDV-UHFFFAOYSA-N
XLogP2.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 5-(2-phenylethynyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(2-phenylethynyl)furan-2-carboxylate (CID 683988) is methyl 5-(2-phenylethynyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2-phenylethynyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2-phenylethynyl)furan-2-carboxylate is COC(=O)c1ccc(C#Cc2ccccc2)o1.
What is the InChIKey of methyl 5-(2-phenylethynyl)furan-2-carboxylate?
The InChIKey is XBGYVGZZCQDFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3.
What are the key properties of methyl 5-(2-phenylethynyl)furan-2-carboxylate?
methyl 5-(2-phenylethynyl)furan-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-phenylethynyl)furan-2-carboxylate is sourced from PubChem (CID 683988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).