[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol

C26H20F6O3 — CID 138468109

IUPAC[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol
SMILESCC1CCC(c2ccc(OC(O)c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)OC1
InChIInChI=1S/C26H20F6O3/c1-14-2-7-22(34-13-14)15-3-5-18(6-4-15)35-25(33)17-10-16-11-20(27)19(8-9-26(30,31)32)24(29)23(16)21(28)12-17/h3-6,10-12,14,22,25,33H,2,7,13H2,1H3
InChIKeyIUQXOLMCANXOSR-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.73
Rot. Bonds4

About [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol

[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol (PubChem CID 138468109) has the molecular formula C26H20F6O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol
PubChem CID138468109
Molecular FormulaC26H20F6O3
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol
SMILESCC1CCC(c2ccc(OC(O)c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)OC1
InChIInChI=1S/C26H20F6O3/c1-14-2-7-22(34-13-14)15-3-5-18(6-4-15)35-25(33)17-10-16-11-20(27)19(8-9-26(30,31)32)24(29)23(16)21(28)12-17/h3-6,10-12,14,22,25,33H,2,7,13H2,1H3
InChIKeyIUQXOLMCANXOSR-UHFFFAOYSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane
CID 138468510
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
CID 138468139
2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane
CID 138468518
2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 138468147
2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane
CID 138468667
5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane
CID 138468731
(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
CID 145389448
6-[difluoro-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]methoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468331
6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389422
1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde
CID 145389430
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol?
The IUPAC name of [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol (CID 138468109) is [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol.
What is the SMILES notation for [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol?
The canonical SMILES for [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol is CC1CCC(c2ccc(OC(O)c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)OC1.
What is the InChIKey of [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol?
The InChIKey is IUQXOLMCANXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O3/c1-14-2-7-22(34-13-14)15-3-5-18(6-4-15)35-25(33)17-10-16-11-20(27)19(8-9-26(30,31)32)24(29)23(16)21(28)12-17/h3-6,10-12,14,22,25,33H,2,7,13H2,1H3.
What are the key properties of [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol?
[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol has a molecular weight of 494.43 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol is sourced from PubChem (CID 138468109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).