2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate

C39H40F10O6 — CID 90722043

IUPAC2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
SMILESCCC(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H21F5O3.C19H19F5O3/c1-3-13(2)15-6-7-16-8-14(4-5-17(16)9-15)10-27-11-18(26)28-12-19(21,22)20(23,24)25;1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24/h4-9,13H,3,10-12H2,1-2H3;4-9,12H,3,10-11H2,1-2H3
InChIKeyLFDUJYPTZNZVAL-UHFFFAOYSA-N
MW794.72 g/mol
LogP11.08
Rot. Bonds15

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

2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate (PubChem CID 90722043) has the molecular formula C39H40F10O6 and a molecular weight of 794.72 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
PubChem CID90722043
Molecular FormulaC39H40F10O6
Molecular Weight794.72 g/mol
Exact Mass794.27
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
SMILESCCC(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H21F5O3.C19H19F5O3/c1-3-13(2)15-6-7-16-8-14(4-5-17(16)9-15)10-27-11-18(26)28-12-19(21,22)20(23,24)25;1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24/h4-9,13H,3,10-12H2,1-2H3;4-9,12H,3,10-11H2,1-2H3
InChIKeyLFDUJYPTZNZVAL-UHFFFAOYSA-N
XLogP11.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.72
LogP ≤ 511.08
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-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Terphenyl scaffold, 29
CID 10097991
Terphenyl scaffold, 14
CID 10232933
Terphenyl scaffold, 16
CID 10120948
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
3-(2-((6-(Benzyloxy)naphthalen-2-yl)methyl)phenyl)acrylic acid
CID 21198692
9-(alpha,4-Diacetoxybenzyl)anthracene
CID 25111122
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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate (CID 90722043) is 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate is CCC(C)c1ccc2cc(COCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.CCC(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-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate?
The InChIKey is LFDUJYPTZNZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5O3.C19H19F5O3/c1-3-13(2)15-6-7-16-8-14(4-5-17(16)9-15)10-27-11-18(26)28-12-19(21,22)20(23,24)25;1-3-12(2)13-4-5-15-9-16(7-6-14(15)8-13)26-10-17(25)27-11-18(20,21)19(22,23)24/h4-9,13H,3,10-12H2,1-2H3;4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate?
2,2,3,3,3-pentafluoropropyl 2-[(6-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate has a molecular weight of 794.72 g/mol, XLogP of 11.08, 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-butan-2-ylnaphthalen-2-yl)methoxy]acetate;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 90722043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).