6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid

C26H29ClN2O3 — CID 66720986

IUPAC6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid
SMILESCCN(CC)CCCOc1cc(-c2nc(C(=O)O)ccc2-c2ccccc2C)ccc1Cl
InChIInChI=1S/C26H29ClN2O3/c1-4-29(5-2)15-8-16-32-24-17-19(11-13-22(24)27)25-21(12-14-23(28-25)26(30)31)20-10-7-6-9-18(20)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,30,31)
InChIKeySIAQPITYFDEQJY-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.19
Rot. Bonds10

About 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid

6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid (PubChem CID 66720986) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid
PubChem CID66720986
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid
SMILESCCN(CC)CCCOc1cc(-c2nc(C(=O)O)ccc2-c2ccccc2C)ccc1Cl
InChIInChI=1S/C26H29ClN2O3/c1-4-29(5-2)15-8-16-32-24-17-19(11-13-22(24)27)25-21(12-14-23(28-25)26(30)31)20-10-7-6-9-18(20)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,30,31)
InChIKeySIAQPITYFDEQJY-UHFFFAOYSA-N
XLogP6.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid (CID 66720986) is 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid is CCN(CC)CCCOc1cc(-c2nc(C(=O)O)ccc2-c2ccccc2C)ccc1Cl.
What is the InChIKey of 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid?
The InChIKey is SIAQPITYFDEQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-4-29(5-2)15-8-16-32-24-17-19(11-13-22(24)27)25-21(12-14-23(28-25)26(30)31)20-10-7-6-9-18(20)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,30,31).
What are the key properties of 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid?
6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid has a molecular weight of 452.98 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 66720986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).