[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate

C43H41F2NO6 — CID 45107809

IUPAC[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate
SMILESCC(C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C43H41F2NO6/c1-29(32-14-16-34(17-15-32)38-12-6-7-13-39(38)44)41(47)50-24-20-31(22-26-52-43(49)36-11-8-23-46-28-36)21-25-51-42(48)30(2)37-19-18-35(27-40(37)45)33-9-4-3-5-10-33/h3-19,23,27-31H,20-22,24-26H2,1-2H3
InChIKeyXZYCGTGYIXMSAB-UHFFFAOYSA-N
MW705.80 g/mol
LogP9.33
Rot. Bonds16

About [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate

[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate (PubChem CID 45107809) has the molecular formula C43H41F2NO6 and a molecular weight of 705.80 g/mol. Its IUPAC name is [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate
PubChem CID45107809
Molecular FormulaC43H41F2NO6
Molecular Weight705.80 g/mol
Exact Mass705.29
IUPAC Name[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate
SMILESCC(C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C43H41F2NO6/c1-29(32-14-16-34(17-15-32)38-12-6-7-13-39(38)44)41(47)50-24-20-31(22-26-52-43(49)36-11-8-23-46-28-36)21-25-51-42(48)30(2)37-19-18-35(27-40(37)45)33-9-4-3-5-10-33/h3-19,23,27-31H,20-22,24-26H2,1-2H3
InChIKeyXZYCGTGYIXMSAB-UHFFFAOYSA-N
XLogP9.33
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
Galle-Donau
CID 202234
Nicotinic acid, 1-adamantylmethyl ester
CID 64198
Nicotinic acid, 2-(1-adamantyl)ethyl ester
CID 64458
1-[2-(4-Biphenylyl)-1-methyl-2-oxoethyl]-3-(ethoxycarbonyl)pyridinium bromide
CID 2847117
[2-(1-Adamantyl)-2-oxoethyl] pyridine-3-carboxylate
CID 4091565
5-Methyl-2-(1-methylethyl)cyclohexyl 3-pyridinecarboxylate
CID 67659967
Nicotinic acid, alpha-phenylbenzyl ester
CID 59073
3-Pyridinecarboxylic acid, 2,9-dibutyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069688
3-Pyridinecarboxylic acid, 2,11-dimethyl-2,11-dipropyl-1,12-dodecanediyl ester
CID 3069691
3-Pyridinecarboxylic acid, 2,11-dibutyl-2,11-dimethyl-1,12-dodecanediyl ester
CID 3069692
5-Methyl-2-(isopropyl)cyclohexyl nicotinate
CID 13773421

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate?
The IUPAC name of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate (CID 45107809) is [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate.
What is the SMILES notation for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate?
The canonical SMILES for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate is CC(C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate?
The InChIKey is XZYCGTGYIXMSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F2NO6/c1-29(32-14-16-34(17-15-32)38-12-6-7-13-39(38)44)41(47)50-24-20-31(22-26-52-43(49)36-11-8-23-46-28-36)21-25-51-42(48)30(2)37-19-18-35(27-40(37)45)33-9-4-3-5-10-33/h3-19,23,27-31H,20-22,24-26H2,1-2H3.
What are the key properties of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate?
[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] pyridine-3-carboxylate is sourced from PubChem (CID 45107809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).