[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate

C17H17F2NO4 — CID 19765735

IUPAC[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1
InChIInChI=1S/C17H17F2NO4/c1-2-3-10-22-13-6-4-12(5-7-13)16(21)23-14-8-9-15(20-11-14)24-17(18)19/h4-9,11,17H,2-3,10H2,1H3
InChIKeyBGPMBGKQOBGLMZ-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.08
Rot. Bonds8

About [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate

[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate (PubChem CID 19765735) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate
PubChem CID19765735
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1
InChIInChI=1S/C17H17F2NO4/c1-2-3-10-22-13-6-4-12(5-7-13)16(21)23-14-8-9-15(20-11-14)24-17(18)19/h4-9,11,17H,2-3,10H2,1H3
InChIKeyBGPMBGKQOBGLMZ-UHFFFAOYSA-N
XLogP4.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-3-pyridinyl) 4-pentoxybenzoate
CID 4299217
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
CID 22845778
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[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
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate?
The IUPAC name of [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate (CID 19765735) is [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate.
What is the SMILES notation for [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate?
The canonical SMILES for [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1.
What is the InChIKey of [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate?
The InChIKey is BGPMBGKQOBGLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4/c1-2-3-10-22-13-6-4-12(5-7-13)16(21)23-14-8-9-15(20-11-14)24-17(18)19/h4-9,11,17H,2-3,10H2,1H3.
What are the key properties of [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate?
[6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate has a molecular weight of 337.32 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethoxy)-3-pyridinyl] 4-butoxybenzoate is sourced from PubChem (CID 19765735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).