ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate

C15H14O4 — CID 68715077

IUPACethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(C#CCO)c2c1C
InChIInChI=1S/C15H14O4/c1-3-18-15(17)14-10(2)13-11(7-5-9-16)6-4-8-12(13)19-14/h4,6,8,16H,3,9H2,1-2H3
InChIKeyUSCNJTYYHJDCAO-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.26
Rot. Bonds2

About ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 68715077) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
PubChem CID68715077
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Nameethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(C#CCO)c2c1C
InChIInChI=1S/C15H14O4/c1-3-18-15(17)14-10(2)13-11(7-5-9-16)6-4-8-12(13)19-14/h4,6,8,16H,3,9H2,1-2H3
InChIKeyUSCNJTYYHJDCAO-UHFFFAOYSA-N
XLogP2.26
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate (CID 68715077) is ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(C#CCO)c2c1C.
What is the InChIKey of ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is USCNJTYYHJDCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-18-15(17)14-10(2)13-11(7-5-9-16)6-4-8-12(13)19-14/h4,6,8,16H,3,9H2,1-2H3.
What are the key properties of ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68715077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).