[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate

C15H18Cl5NO3 — CID 101126981

IUPAC[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate
SMILESCCCCCCCC(=O)Oc1c(Cl)c(OC)nc(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C15H18Cl5NO3/c1-3-4-5-6-7-8-9(22)24-12-10(16)13(15(18,19)20)21-14(23-2)11(12)17/h3-8H2,1-2H3
InChIKeyVDBRPZWDUCXCRN-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.49
Rot. Bonds8

About [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate

[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate (PubChem CID 101126981) has the molecular formula C15H18Cl5NO3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate.

Molecular Properties

Compound Name[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate
PubChem CID101126981
Molecular FormulaC15H18Cl5NO3
Molecular Weight437.58 g/mol
Exact Mass434.97
IUPAC Name[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate
SMILESCCCCCCCC(=O)Oc1c(Cl)c(OC)nc(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C15H18Cl5NO3/c1-3-4-5-6-7-8-9(22)24-12-10(16)13(15(18,19)20)21-14(23-2)11(12)17/h3-8H2,1-2H3
InChIKeyVDBRPZWDUCXCRN-UHFFFAOYSA-N
XLogP6.49
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(4,6-dimethoxy-1,3,5-triazin-2-yl) pentanoate
CID 168908908
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
(3,5,6-trimethylpyrazin-2-yl) dodecanoate
CID 25027909
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate?
The IUPAC name of [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate (CID 101126981) is [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate.
What is the SMILES notation for [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate?
The canonical SMILES for [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate is CCCCCCCC(=O)Oc1c(Cl)c(OC)nc(C(Cl)(Cl)Cl)c1Cl.
What is the InChIKey of [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate?
The InChIKey is VDBRPZWDUCXCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl5NO3/c1-3-4-5-6-7-8-9(22)24-12-10(16)13(15(18,19)20)21-14(23-2)11(12)17/h3-8H2,1-2H3.
What are the key properties of [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate?
[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate has a molecular weight of 437.58 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridinyl] octanoate is sourced from PubChem (CID 101126981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).