naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate

C43H44F4O8 — CID 160614366

IUPACnaphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1CC2CC1CC2C(=O)OCc1cccc2ccccc12.CC(F)(F)C(=O)OC1CCC(C(=O)OCc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22F2O4.C21H22F2O4/c1-22(23,24)21(26)28-19-11-15-9-16(19)10-18(15)20(25)27-12-14-7-4-6-13-5-2-3-8-17(13)14;1-21(22,23)20(25)27-17-11-9-15(10-12-17)19(24)26-13-16-7-4-6-14-5-2-3-8-18(14)16/h2-8,15-16,18-19H,9-12H2,1H3;2-8,15,17H,9-13H2,1H3
InChIKeyRFWYAXRXBVNOFD-UHFFFAOYSA-N
MW764.81 g/mol
LogP9.14
Rot. Bonds10

About naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate

naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate (PubChem CID 160614366) has the molecular formula C43H44F4O8 and a molecular weight of 764.81 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
PubChem CID160614366
Molecular FormulaC43H44F4O8
Molecular Weight764.81 g/mol
Exact Mass764.30
IUPAC Namenaphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1CC2CC1CC2C(=O)OCc1cccc2ccccc12.CC(F)(F)C(=O)OC1CCC(C(=O)OCc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22F2O4.C21H22F2O4/c1-22(23,24)21(26)28-19-11-15-9-16(19)10-18(15)20(25)27-12-14-7-4-6-13-5-2-3-8-17(13)14;1-21(22,23)20(25)27-17-11-9-15(10-12-17)19(24)26-13-16-7-4-6-14-5-2-3-8-18(14)16/h2-8,15-16,18-19H,9-12H2,1H3;2-8,15,17H,9-13H2,1H3
InChIKeyRFWYAXRXBVNOFD-UHFFFAOYSA-N
XLogP9.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57020716
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57050521
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57212419
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57238355
Naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 68038922
Naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68038924
Naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
CID 68038926
1,1-Difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
CID 88570365
3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461919
[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 159554663
Benzyl 2-methylprop-2-enoate;3-methylidene-5-naphthalen-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one;(1-phenylcyclohexyl) 2-methylprop-2-enoate;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 161991173
[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate
CID 10843997

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate (CID 160614366) is naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate is CC(F)(F)C(=O)OC1CC2CC1CC2C(=O)OCc1cccc2ccccc12.CC(F)(F)C(=O)OC1CCC(C(=O)OCc2cccc3ccccc23)CC1.
What is the InChIKey of naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is RFWYAXRXBVNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O4.C21H22F2O4/c1-22(23,24)21(26)28-19-11-15-9-16(19)10-18(15)20(25)27-12-14-7-4-6-13-5-2-3-8-17(13)14;1-21(22,23)20(25)27-17-11-9-15(10-12-17)19(24)26-13-16-7-4-6-14-5-2-3-8-18(14)16/h2-8,15-16,18-19H,9-12H2,1H3;2-8,15,17H,9-13H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 764.81 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 160614366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).