2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid

C18H24O3 — CID 104545126

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C18H24O3/c1-2-3-12-4-6-15(18(19)20)16(10-12)13-5-7-17-14(11-13)8-9-21-17/h5,7,11-12,15-16H,2-4,6,8-10H2,1H3,(H,19,20)
InChIKeyANPNBMIFPKAKKM-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.01
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid

2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 104545126) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid
PubChem CID104545126
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C18H24O3/c1-2-3-12-4-6-15(18(19)20)16(10-12)13-5-7-17-14(11-13)8-9-21-17/h5,7,11-12,15-16H,2-4,6,8-10H2,1H3,(H,19,20)
InChIKeyANPNBMIFPKAKKM-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
[2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexyl]methanamine
CID 104545172
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
2-(3-methoxyphenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020565
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 43810363
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
4-(2,3-dihydro-1-benzofuran-5-yl)-1-ethylimidazolidin-2-one
CID 116981042
4-(2,3-dihydro-1-benzofuran-6-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624016
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate
CID 134162421

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid (CID 104545126) is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(c2ccc3c(c2)CCO3)C1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is ANPNBMIFPKAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-3-12-4-6-15(18(19)20)16(10-12)13-5-7-17-14(11-13)8-9-21-17/h5,7,11-12,15-16H,2-4,6,8-10H2,1H3,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 104545126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).