1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate

C41H53F3O7 — CID 139777046

IUPAC1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C41H53F3O7/c1-3-5-7-9-11-12-13-14-16-18-28-48-35-25-22-31(23-26-35)38(45)49-36-27-24-32-29-34(21-20-33(32)30-36)39(46)51-40(47)50-37(41(42,43)44)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3
InChIKeyQNQJCSVJYBPBCC-UHFFFAOYSA-N
MW714.86 g/mol
LogP12.33
Rot. Bonds23

About 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate

1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate (PubChem CID 139777046) has the molecular formula C41H53F3O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
PubChem CID139777046
Molecular FormulaC41H53F3O7
Molecular Weight714.86 g/mol
Exact Mass714.37
IUPAC Name1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C41H53F3O7/c1-3-5-7-9-11-12-13-14-16-18-28-48-35-25-22-31(23-26-35)38(45)49-36-27-24-32-29-34(21-20-33(32)30-36)39(46)51-40(47)50-37(41(42,43)44)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3
InChIKeyQNQJCSVJYBPBCC-UHFFFAOYSA-N
XLogP12.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 102152067
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
CID 14793752
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The IUPAC name of 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate (CID 139777046) is 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The InChIKey is QNQJCSVJYBPBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F3O7/c1-3-5-7-9-11-12-13-14-16-18-28-48-35-25-22-31(23-26-35)38(45)49-36-27-24-32-29-34(21-20-33(32)30-36)39(46)51-40(47)50-37(41(42,43)44)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3.
What are the key properties of 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate has a molecular weight of 714.86 g/mol, XLogP of 12.33, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 139777046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).