[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate

C30H38FNO4 — CID 70255980

IUPAC[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate
SMILESCCCCCCCC(=O)OC(C1=CCN(CCc2ccc(F)cc2)C=C1)c1cccc(OC)c1OC
InChIInChI=1S/C30H38FNO4/c1-4-5-6-7-8-12-28(33)36-29(26-10-9-11-27(34-2)30(26)35-3)24-18-21-32(22-19-24)20-17-23-13-15-25(31)16-14-23/h9-11,13-16,18-19,21,29H,4-8,12,17,20,22H2,1-3H3
InChIKeyFRNKGXPIZQIXCW-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.79
Rot. Bonds14

About [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate

[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate (PubChem CID 70255980) has the molecular formula C30H38FNO4 and a molecular weight of 495.64 g/mol. Its IUPAC name is [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate.

Molecular Properties

Compound Name[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate
PubChem CID70255980
Molecular FormulaC30H38FNO4
Molecular Weight495.64 g/mol
Exact Mass495.28
IUPAC Name[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate
SMILESCCCCCCCC(=O)OC(C1=CCN(CCc2ccc(F)cc2)C=C1)c1cccc(OC)c1OC
InChIInChI=1S/C30H38FNO4/c1-4-5-6-7-8-12-28(33)36-29(26-10-9-11-27(34-2)30(26)35-3)24-18-21-32(22-19-24)20-17-23-13-15-25(31)16-14-23/h9-11,13-16,18-19,21,29H,4-8,12,17,20,22H2,1-3H3
InChIKeyFRNKGXPIZQIXCW-UHFFFAOYSA-N
XLogP6.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.79
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

[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478

Frequently Asked Questions

What is the IUPAC name of [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate?
The IUPAC name of [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate (CID 70255980) is [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate.
What is the SMILES notation for [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate?
The canonical SMILES for [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate is CCCCCCCC(=O)OC(C1=CCN(CCc2ccc(F)cc2)C=C1)c1cccc(OC)c1OC.
What is the InChIKey of [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate?
The InChIKey is FRNKGXPIZQIXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO4/c1-4-5-6-7-8-12-28(33)36-29(26-10-9-11-27(34-2)30(26)35-3)24-18-21-32(22-19-24)20-17-23-13-15-25(31)16-14-23/h9-11,13-16,18-19,21,29H,4-8,12,17,20,22H2,1-3H3.
What are the key properties of [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate?
[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate has a molecular weight of 495.64 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate is sourced from PubChem (CID 70255980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).