4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid

C26H28O5 — CID 68514292

IUPAC4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
SMILESCOc1ccc(-c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cc1
InChIInChI=1S/C26H28O5/c1-17-23(16-24(30-17)18-8-12-21(29-2)13-9-18)25(19-6-4-3-5-7-19)31-22-14-10-20(11-15-22)26(27)28/h8-16,19,25H,3-7H2,1-2H3,(H,27,28)
InChIKeyMSWMFCJWJDCXRE-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.66
Rot. Bonds7

About 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid

4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid (PubChem CID 68514292) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
PubChem CID68514292
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
SMILESCOc1ccc(-c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cc1
InChIInChI=1S/C26H28O5/c1-17-23(16-24(30-17)18-8-12-21(29-2)13-9-18)25(19-6-4-3-5-7-19)31-22-14-10-20(11-15-22)26(27)28/h8-16,19,25H,3-7H2,1-2H3,(H,27,28)
InChIKeyMSWMFCJWJDCXRE-UHFFFAOYSA-N
XLogP6.66
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid (CID 68514292) is 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid is COc1ccc(-c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cc1.
What is the InChIKey of 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid?
The InChIKey is MSWMFCJWJDCXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-17-23(16-24(30-17)18-8-12-21(29-2)13-9-18)25(19-6-4-3-5-7-19)31-22-14-10-20(11-15-22)26(27)28/h8-16,19,25H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid?
4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 68514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).