4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid

C27H27F3O4 — CID 68511535

IUPAC4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H27F3O4/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)33-21-14-10-19(11-15-21)26(31)32/h8-16,18,25H,2-7H2,1H3,(H,31,32)
InChIKeyDIMXAFASTUCJAX-UHFFFAOYSA-N
MW472.50 g/mol
LogP7.93
Rot. Bonds7

About 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid

4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid (PubChem CID 68511535) has the molecular formula C27H27F3O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid
PubChem CID68511535
Molecular FormulaC27H27F3O4
Molecular Weight472.50 g/mol
Exact Mass472.19
IUPAC Name4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H27F3O4/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)33-21-14-10-19(11-15-21)26(31)32/h8-16,18,25H,2-7H2,1H3,(H,31,32)
InChIKeyDIMXAFASTUCJAX-UHFFFAOYSA-N
XLogP7.93
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid (CID 68511535) is 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid is CCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid?
The InChIKey is DIMXAFASTUCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O4/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)33-21-14-10-19(11-15-21)26(31)32/h8-16,18,25H,2-7H2,1H3,(H,31,32).
What are the key properties of 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid?
4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 68511535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).