2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate

C41H44F10O6 — CID 90742784

IUPAC2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C21H23F5O3.C20H21F5O3/c1-4-19(2,3)17-8-7-15-9-14(5-6-16(15)10-17)11-28-12-18(27)29-13-20(22,23)21(24,25)26;1-4-18(2,3)15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(26)28-12-19(21,22)20(23,24)25/h5-10H,4,11-13H2,1-3H3;5-10H,4,11-12H2,1-3H3
InChIKeySQBIAGIAEKBCDM-UHFFFAOYSA-N
MW822.78 g/mol
LogP11.43
Rot. Bonds15

About 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate

2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate (PubChem CID 90742784) has the molecular formula C41H44F10O6 and a molecular weight of 822.78 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate
PubChem CID90742784
Molecular FormulaC41H44F10O6
Molecular Weight822.78 g/mol
Exact Mass822.30
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C21H23F5O3.C20H21F5O3/c1-4-19(2,3)17-8-7-15-9-14(5-6-16(15)10-17)11-28-12-18(27)29-13-20(22,23)21(24,25)26;1-4-18(2,3)15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(26)28-12-19(21,22)20(23,24)25/h5-10H,4,11-13H2,1-3H3;5-10H,4,11-12H2,1-3H3
InChIKeySQBIAGIAEKBCDM-UHFFFAOYSA-N
XLogP11.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.78
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate with MolForge

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Related Compounds

Terphenyl scaffold, 29
CID 10097991
Acetic acid, 2-[4-[[4,4''-bis(trifluoromethyl)[1,1':3',1''-terphenyl]-5'-yl]methoxy]-2-methylphenoxy]-
CID 11649783
2-[4-[3-Ethyl-4-[3-(naphthalen-2-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid
CID 12134735
2-[2-Methyl-4-[[3-(4-phenylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411547
2-[4-[[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 44411558
2-[2-Methyl-4-[[3-[3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411562
2-[2-Methyl-4-[[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411565
2-[4-[[3-(4-Methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 44411571
2-[2-Methyl-4-[[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411581
Terphenyl scaffold, 28
CID 12134734
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411943
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-methylphenoxy]acetic acid
CID 44411968

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate (CID 90742784) is 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate is CCC(C)(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate?
The InChIKey is SQBIAGIAEKBCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5O3.C20H21F5O3/c1-4-19(2,3)17-8-7-15-9-14(5-6-16(15)10-17)11-28-12-18(27)29-13-20(22,23)21(24,25)26;1-4-18(2,3)15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(26)28-12-19(21,22)20(23,24)25/h5-10H,4,11-13H2,1-3H3;5-10H,4,11-12H2,1-3H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate?
2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate has a molecular weight of 822.78 g/mol, XLogP of 11.43, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-[[6-(2-methylbutan-2-yl)naphthalen-2-yl]methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 90742784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).