2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid

C21H18Cl2N2O2 — CID 44571239

IUPAC2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-18-11-8-15(13-19(18)23)4-1-3-14-6-9-16(10-7-14)25-20-17(21(26)27)5-2-12-24-20/h2,5-13H,1,3-4H2,(H,24,25)(H,26,27)
InChIKeyKSGNSLMHWIATCJ-UHFFFAOYSA-N
MW401.29 g/mol
LogP6.01
Rot. Bonds7

About 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid

2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid (PubChem CID 44571239) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid
PubChem CID44571239
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-18-11-8-15(13-19(18)23)4-1-3-14-6-9-16(10-7-14)25-20-17(21(26)27)5-2-12-24-20/h2,5-13H,1,3-4H2,(H,24,25)(H,26,27)
InChIKeyKSGNSLMHWIATCJ-UHFFFAOYSA-N
XLogP6.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid (CID 44571239) is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is KSGNSLMHWIATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c22-18-11-8-15(13-19(18)23)4-1-3-14-6-9-16(10-7-14)25-20-17(21(26)27)5-2-12-24-20/h2,5-13H,1,3-4H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid?
2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 401.29 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).