4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid

C25H26O4 — CID 68514252

IUPAC4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H26O4/c1-17-22(16-23(28-17)18-8-4-2-5-9-18)24(19-10-6-3-7-11-19)29-21-14-12-20(13-15-21)25(26)27/h2,4-5,8-9,12-16,19,24H,3,6-7,10-11H2,1H3,(H,26,27)
InChIKeyWHRKSIHUAULFOM-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.65
Rot. Bonds6

About 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid

4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid (PubChem CID 68514252) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
PubChem CID68514252
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H26O4/c1-17-22(16-23(28-17)18-8-4-2-5-9-18)24(19-10-6-3-7-11-19)29-21-14-12-20(13-15-21)25(26)27/h2,4-5,8-9,12-16,19,24H,3,6-7,10-11H2,1H3,(H,26,27)
InChIKeyWHRKSIHUAULFOM-UHFFFAOYSA-N
XLogP6.65
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid?
The IUPAC name of 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid (CID 68514252) is 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid is Cc1oc(-c2ccccc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid?
The InChIKey is WHRKSIHUAULFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-17-22(16-23(28-17)18-8-4-2-5-9-18)24(19-10-6-3-7-11-19)29-21-14-12-20(13-15-21)25(26)27/h2,4-5,8-9,12-16,19,24H,3,6-7,10-11H2,1H3,(H,26,27).
What are the key properties of 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid?
4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 68514252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).