2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid

C15H18O3 — CID 81008337

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H18O3/c16-15(17)13-5-4-11(13)3-1-10-2-6-14-12(9-10)7-8-18-14/h2,6,9,11,13H,1,3-5,7-8H2,(H,16,17)
InChIKeyOCBAHJLYTBUNHJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.66
Rot. Bonds4

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid (PubChem CID 81008337) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
PubChem CID81008337
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H18O3/c16-15(17)13-5-4-11(13)3-1-10-2-6-14-12(9-10)7-8-18-14/h2,6,9,11,13H,1,3-5,7-8H2,(H,16,17)
InChIKeyOCBAHJLYTBUNHJ-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
5-[2-(3-chlorocycloheptyl)ethyl]-2,3-dihydro-1-benzofuran
CID 65443648
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-3-carboxamide
CID 106779284
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104498
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cycloheptan-1-amine
CID 65443042
N-[[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexyl]methyl]ethanamine
CID 81028517
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
CID 136583552
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
2-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylic acid
CID 116918567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid (CID 81008337) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is OCBAHJLYTBUNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-15(17)13-5-4-11(13)3-1-10-2-6-14-12(9-10)7-8-18-14/h2,6,9,11,13H,1,3-5,7-8H2,(H,16,17).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81008337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).