pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate

C14H14O3 — CID 75453200

IUPACpent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCC#CCCOC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H14O3/c1-2-3-4-8-17-14(15)12-5-6-13-11(10-12)7-9-16-13/h5-6,10H,4,7-9H2,1H3
InChIKeyFEWBLCUPPFNVFC-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.19
Rot. Bonds3

About pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate

pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 75453200) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namepent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID75453200
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namepent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCC#CCCOC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H14O3/c1-2-3-4-8-17-14(15)12-5-6-13-11(10-12)7-9-16-13/h5-6,10H,4,7-9H2,1H3
InChIKeyFEWBLCUPPFNVFC-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543
1-(2,3-dihydro-1-benzofuran-5-yl)hex-4-ynylhydrazine
CID 105334999
butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 46586124
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
ethyl 2,3-dihydrobenzo[f][1]benzofuran-6-carboxylate
CID 18769105
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
CID 22302430
methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
CID 116922177
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719
N-(4-aminophenyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63233821

Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate (CID 75453200) is pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate is CC#CCCOC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is FEWBLCUPPFNVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-3-4-8-17-14(15)12-5-6-13-11(10-12)7-9-16-13/h5-6,10H,4,7-9H2,1H3.
What are the key properties of pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate?
pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 75453200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).