3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid

C19H22O4 — CID 68511981

IUPAC3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
SMILESCc1oc(-c2cccc(C(=O)O)c2)cc1C(O)C1CCCCC1
InChIInChI=1S/C19H22O4/c1-12-16(18(20)13-6-3-2-4-7-13)11-17(23-12)14-8-5-9-15(10-14)19(21)22/h5,8-11,13,18,20H,2-4,6-7H2,1H3,(H,21,22)
InChIKeyWENQLKAOEAXKRM-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.57
Rot. Bonds4

About 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid

3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid (PubChem CID 68511981) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
PubChem CID68511981
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
SMILESCc1oc(-c2cccc(C(=O)O)c2)cc1C(O)C1CCCCC1
InChIInChI=1S/C19H22O4/c1-12-16(18(20)13-6-3-2-4-7-13)11-17(23-12)14-8-5-9-15(10-14)19(21)22/h5,8-11,13,18,20H,2-4,6-7H2,1H3,(H,21,22)
InChIKeyWENQLKAOEAXKRM-UHFFFAOYSA-N
XLogP4.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid?
The IUPAC name of 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid (CID 68511981) is 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid is Cc1oc(-c2cccc(C(=O)O)c2)cc1C(O)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid?
The InChIKey is WENQLKAOEAXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-12-16(18(20)13-6-3-2-4-7-13)11-17(23-12)14-8-5-9-15(10-14)19(21)22/h5,8-11,13,18,20H,2-4,6-7H2,1H3,(H,21,22).
What are the key properties of 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid?
3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid is sourced from PubChem (CID 68511981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).