4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol

C21H33FO3 — CID 176836094

IUPAC4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2CC(C)CCC2C(C)(C)O)c(O)c1F
InChIInChI=1S/C21H33FO3/c1-5-6-7-8-14-12-17(23)18(20(24)19(14)22)15-11-13(2)9-10-16(15)21(3,4)25/h12-13,15-16,23-25H,5-11H2,1-4H3
InChIKeyWNCKJHVFBVAJMD-UHFFFAOYSA-N
MW352.49 g/mol
LogP5.26
Rot. Bonds6

About 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol

4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol (PubChem CID 176836094) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol
PubChem CID176836094
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2CC(C)CCC2C(C)(C)O)c(O)c1F
InChIInChI=1S/C21H33FO3/c1-5-6-7-8-14-12-17(23)18(20(24)19(14)22)15-11-13(2)9-10-16(15)21(3,4)25/h12-13,15-16,23-25H,5-11H2,1-4H3
InChIKeyWNCKJHVFBVAJMD-UHFFFAOYSA-N
XLogP5.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.49
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol
CID 139776693
4,5-didecylbenzene-1,2-diol
CID 15667809
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 167362679
(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 167591584
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 176911728
2,3-difluoro-4-hexylphenol
CID 19910978

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol (CID 176836094) is 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C2CC(C)CCC2C(C)(C)O)c(O)c1F.
What is the InChIKey of 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol?
The InChIKey is WNCKJHVFBVAJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO3/c1-5-6-7-8-14-12-17(23)18(20(24)19(14)22)15-11-13(2)9-10-16(15)21(3,4)25/h12-13,15-16,23-25H,5-11H2,1-4H3.
What are the key properties of 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol?
4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol has a molecular weight of 352.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 176836094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).