[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate

C34H43F2NO3 — CID 139795123

IUPAC[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)cc(CCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C34H43F2NO3/c1-3-5-7-9-10-11-12-14-22-39-28-18-16-27(17-19-28)32-21-20-29(25-37-32)40-34(38)33-30(35)23-26(24-31(33)36)15-13-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyBRACUHOSHPXAFN-UHFFFAOYSA-N
MW551.72 g/mol
LogP9.89
Rot. Bonds18

About [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate

[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate (PubChem CID 139795123) has the molecular formula C34H43F2NO3 and a molecular weight of 551.72 g/mol. Its IUPAC name is [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate.

Molecular Properties

Compound Name[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
PubChem CID139795123
Molecular FormulaC34H43F2NO3
Molecular Weight551.72 g/mol
Exact Mass551.32
IUPAC Name[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)cc(CCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C34H43F2NO3/c1-3-5-7-9-10-11-12-14-22-39-28-18-16-27(17-19-28)32-21-20-29(25-37-32)40-34(38)33-30(35)23-26(24-31(33)36)15-13-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyBRACUHOSHPXAFN-UHFFFAOYSA-N
XLogP9.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate with MolForge

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Related Compounds

[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932

Frequently Asked Questions

What is the IUPAC name of [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate?
The IUPAC name of [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate (CID 139795123) is [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate.
What is the SMILES notation for [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate?
The canonical SMILES for [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)cc(CCCCCC)cc3F)cn2)cc1.
What is the InChIKey of [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate?
The InChIKey is BRACUHOSHPXAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO3/c1-3-5-7-9-10-11-12-14-22-39-28-18-16-27(17-19-28)32-21-20-29(25-37-32)40-34(38)33-30(35)23-26(24-31(33)36)15-13-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3.
What are the key properties of [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate?
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate has a molecular weight of 551.72 g/mol, XLogP of 9.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate is sourced from PubChem (CID 139795123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).