1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid

C17H22O3 — CID 79219923

IUPAC1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CCC(CC2COc3ccccc32)(C(=O)O)C1
InChIInChI=1S/C17H22O3/c1-2-12-7-8-17(9-12,16(18)19)10-13-11-20-15-6-4-3-5-14(13)15/h3-6,12-13H,2,7-11H2,1H3,(H,18,19)
InChIKeyBQUPMLONNCAFRJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.83
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid (PubChem CID 79219923) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
PubChem CID79219923
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CCC(CC2COc3ccccc32)(C(=O)O)C1
InChIInChI=1S/C17H22O3/c1-2-12-7-8-17(9-12,16(18)19)10-13-11-20-15-6-4-3-5-14(13)15/h3-6,12-13H,2,7-11H2,1H3,(H,18,19)
InChIKeyBQUPMLONNCAFRJ-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 79229573
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
CID 66363294
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethylcyclopentan-1-ol
CID 104769259
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
3-ethyl-1-(pyridin-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 79428964
3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
CID 65491186
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopropan-1-amine
CID 79220094
3-ethyl-1-(quinolin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 79423240
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 65409274
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid (CID 79219923) is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid is CCC1CCC(CC2COc3ccccc32)(C(=O)O)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid?
The InChIKey is BQUPMLONNCAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-12-7-8-17(9-12,16(18)19)10-13-11-20-15-6-4-3-5-14(13)15/h3-6,12-13H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79219923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).