2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid

C15H12Cl3NO2 — CID 174991855

IUPAC2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2cccnc2Cl)c(Cl)c1Cl
InChIInChI=1S/C15H12Cl3NO2/c16-12-9(6-7-11(13(12)17)15(20)21)3-1-4-10-5-2-8-19-14(10)18/h2,5-8H,1,3-4H2,(H,20,21)
InChIKeyPAXMPLZJQYNHRP-UHFFFAOYSA-N
MW344.63 g/mol
LogP4.92
Rot. Bonds5

About 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid

2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid (PubChem CID 174991855) has the molecular formula C15H12Cl3NO2 and a molecular weight of 344.63 g/mol. Its IUPAC name is 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
PubChem CID174991855
Molecular FormulaC15H12Cl3NO2
Molecular Weight344.63 g/mol
Exact Mass342.99
IUPAC Name2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2cccnc2Cl)c(Cl)c1Cl
InChIInChI=1S/C15H12Cl3NO2/c16-12-9(6-7-11(13(12)17)15(20)21)3-1-4-10-5-2-8-19-14(10)18/h2,5-8H,1,3-4H2,(H,20,21)
InChIKeyPAXMPLZJQYNHRP-UHFFFAOYSA-N
XLogP4.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-3-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
CID 174989966
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-chloro-3-pentylpyridine
CID 54505218
2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid
CID 174997931
2-chloro-3-dodecylpyridine
CID 54546812
2-chloro-3-hexylpyridine
CID 54056214
8-chloroquinoline-7-carboxylic acid
CID 70925417
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
2-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 22326364
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile
CID 159099022

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid?
The IUPAC name of 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid (CID 174991855) is 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid.
What is the SMILES notation for 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid?
The canonical SMILES for 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid is O=C(O)c1ccc(CCCc2cccnc2Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid?
The InChIKey is PAXMPLZJQYNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NO2/c16-12-9(6-7-11(13(12)17)15(20)21)3-1-4-10-5-2-8-19-14(10)18/h2,5-8H,1,3-4H2,(H,20,21).
What are the key properties of 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid?
2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid has a molecular weight of 344.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid is sourced from PubChem (CID 174991855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).