6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate

C14H18Cl3NO3 — CID 54316997

IUPAC6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
SMILESCC(Oc1ccc(Cl)nc1Cl)C(=O)OCCCCCCCl
InChIInChI=1S/C14H18Cl3NO3/c1-10(14(19)20-9-5-3-2-4-8-15)21-11-6-7-12(16)18-13(11)17/h6-7,10H,2-5,8-9H2,1H3
InChIKeySOXNKVDGRQOHOW-UHFFFAOYSA-N
MW354.66 g/mol
LogP4.50
Rot. Bonds9

About 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate

6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate (PubChem CID 54316997) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Name6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
PubChem CID54316997
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC Name6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
SMILESCC(Oc1ccc(Cl)nc1Cl)C(=O)OCCCCCCCl
InChIInChI=1S/C14H18Cl3NO3/c1-10(14(19)20-9-5-3-2-4-8-15)21-11-6-7-12(16)18-13(11)17/h6-7,10H,2-5,8-9H2,1H3
InChIKeySOXNKVDGRQOHOW-UHFFFAOYSA-N
XLogP4.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl) 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
CID 71382635
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314
4-methylpentyl 6-chloropyridine-2-carboxylate
CID 63841499
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
5-chloropentyl methyl carbonate
CID 103970733
6-chlorohexyl propan-2-yl carbonate
CID 107708041
2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 7716442
3-(2-methoxyethoxy)propyl 2,6-dichloropyridine-3-carboxylate
CID 106994631
2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 76970477
2-[(6-bromo-2-chloro-3-pyridinyl)oxy]-N,N-diethylpropanamide
CID 12906196
ethyl 2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propanoate
CID 79169271
6-chloro-2-hexoxypyridine-3-carboxylic acid
CID 63376967

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate?
The IUPAC name of 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate (CID 54316997) is 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate.
What is the SMILES notation for 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate?
The canonical SMILES for 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate is CC(Oc1ccc(Cl)nc1Cl)C(=O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate?
The InChIKey is SOXNKVDGRQOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c1-10(14(19)20-9-5-3-2-4-8-15)21-11-6-7-12(16)18-13(11)17/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate?
6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate has a molecular weight of 354.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate is sourced from PubChem (CID 54316997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).