3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid

C18H19Cl2NO2 — CID 88634417

IUPAC3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)cc(CCCCCCc2ccccc2)c1Cl
InChIInChI=1S/C18H19Cl2NO2/c19-15-12-14(16(20)17(21-15)18(22)23)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,22,23)
InChIKeyABGYGOZDKJSVIB-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.43
Rot. Bonds8

About 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid

3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid (PubChem CID 88634417) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid
PubChem CID88634417
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)cc(CCCCCCc2ccccc2)c1Cl
InChIInChI=1S/C18H19Cl2NO2/c19-15-12-14(16(20)17(21-15)18(22)23)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,22,23)
InChIKeyABGYGOZDKJSVIB-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 26518394
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
6-chloro-N-(3-phenylpropyl)pyrazine-2-carboxamide
CID 103186748
15-phenylpentadecanoic acid
CID 2737151
2-(12-phenyldodecyl)phenol
CID 70505621
4-phenylbutylbenzene
CID 141301927
8-phenyloctylcarbamic acid
CID 90271205
2-chloro-4-pentadecylquinoline
CID 3679887
1-fluoro-2-(5-phenylpentyl)benzene
CID 90957769
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
1,9-diphenylnonan-5-one
CID 23467830
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid?
The IUPAC name of 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid (CID 88634417) is 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)cc(CCCCCCc2ccccc2)c1Cl.
What is the InChIKey of 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid?
The InChIKey is ABGYGOZDKJSVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c19-15-12-14(16(20)17(21-15)18(22)23)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,22,23).
What are the key properties of 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid?
3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid has a molecular weight of 352.26 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 88634417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).