[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate

C60H66F9N3O12 — CID 162253756

IUPAC[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3
InChIKeyZYICONLGPRQCCP-UHFFFAOYSA-N
MW1192.18 g/mol
LogP16.65
Rot. Bonds30

About [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate

[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate (PubChem CID 162253756) has the molecular formula C60H66F9N3O12 and a molecular weight of 1192.18 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate
PubChem CID162253756
Molecular FormulaC60H66F9N3O12
Molecular Weight1192.18 g/mol
Exact Mass1191.45
IUPAC Name[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3
InChIKeyZYICONLGPRQCCP-UHFFFAOYSA-N
XLogP16.65
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.18
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate with MolForge

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Related Compounds

3-Pyridinyl 4-methoxybenzoate
CID 1120962
4-(1-Phenylpiperidin-4-yl)pyridin-3-yl 4-ethoxybenzoate
CID 166429596
Pyridin-3-yl 4-ethoxybenzoate
CID 168284632
(2R,4aR,5S,8aR)-5-[(E)-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 168289764
6-Methylpyridin-3-yl 4-butoxybenzoate
CID 3245584
Pyridin-3-yl 4-butoxybenzoate
CID 4621376
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, calcium salt (2:1)
CID 24841933
Methyl 4-(pyridin-3-yloxy)benzoate
CID 47002921
Ethyl 4-({2-[(pyridin-3-yl)oxy]hexyl}oxy)benzoate
CID 71422975
[5-(1-Phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate
CID 166429597
(R)-2,3-difluoro-N-((4-((1-methylpiperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878762
(R)-2,3-difluoro-N-((4-(2-fluoro-2-methylpropyl)piperazin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878823

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate?
The IUPAC name of [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate (CID 162253756) is [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate.
What is the SMILES notation for [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate?
The canonical SMILES for [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.
What is the InChIKey of [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate?
The InChIKey is ZYICONLGPRQCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3.
What are the key properties of [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate?
[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate has a molecular weight of 1192.18 g/mol, XLogP of 16.65, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate is sourced from PubChem (CID 162253756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).