[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate

C20H18F7NO5 — CID 59900912

IUPAC[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F7NO5/c1-2-3-10-30-16-9-4-13(11-28-16)17(29)32-15-7-5-14(6-8-15)31-12-18(21,22)33-20(26,27)19(23,24)25/h4-9,11H,2-3,10,12H2,1H3
InChIKeyXAOUGUNONKGJIZ-UHFFFAOYSA-N
MW485.35 g/mol
LogP5.62
Rot. Bonds11

About [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate

[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate (PubChem CID 59900912) has the molecular formula C20H18F7NO5 and a molecular weight of 485.35 g/mol. Its IUPAC name is [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate
PubChem CID59900912
Molecular FormulaC20H18F7NO5
Molecular Weight485.35 g/mol
Exact Mass485.11
IUPAC Name[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F7NO5/c1-2-3-10-30-16-9-4-13(11-28-16)17(29)32-15-7-5-14(6-8-15)31-12-18(21,22)33-20(26,27)19(23,24)25/h4-9,11H,2-3,10,12H2,1H3
InChIKeyXAOUGUNONKGJIZ-UHFFFAOYSA-N
XLogP5.62
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 6-decoxypyridine-3-carboxylate
CID 20667991
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
CID 22845778
[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate
CID 19765735
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate?
The IUPAC name of [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate (CID 59900912) is [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate.
What is the SMILES notation for [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate?
The canonical SMILES for [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate is CCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc2)cn1.
What is the InChIKey of [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate?
The InChIKey is XAOUGUNONKGJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7NO5/c1-2-3-10-30-16-9-4-13(11-28-16)17(29)32-15-7-5-14(6-8-15)31-12-18(21,22)33-20(26,27)19(23,24)25/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate?
[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate has a molecular weight of 485.35 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate is sourced from PubChem (CID 59900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).