2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid

C19H9Cl6NO2 — CID 134635869

IUPAC2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)c(Cl)c2Cl)cncc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H9Cl6NO2/c20-13-3-1-8(16(22)18(13)24)11-6-26-7-12(10(11)5-15(27)28)9-2-4-14(21)19(25)17(9)23/h1-4,6-7H,5H2,(H,27,28)
InChIKeyJKENHOYNROFYAE-UHFFFAOYSA-N
MW496.00 g/mol
LogP7.96
Rot. Bonds4

About 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid

2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid (PubChem CID 134635869) has the molecular formula C19H9Cl6NO2 and a molecular weight of 496.00 g/mol. Its IUPAC name is 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
PubChem CID134635869
Molecular FormulaC19H9Cl6NO2
Molecular Weight496.00 g/mol
Exact Mass492.88
IUPAC Name2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)c(Cl)c2Cl)cncc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H9Cl6NO2/c20-13-3-1-8(16(22)18(13)24)11-6-26-7-12(10(11)5-15(27)28)9-2-4-14(21)19(25)17(9)23/h1-4,6-7H,5H2,(H,27,28)
InChIKeyJKENHOYNROFYAE-UHFFFAOYSA-N
XLogP7.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-5-(2,3,4-trichlorophenyl)-2-pyridinyl]acetic acid
CID 118990587
2-[5-fluoro-3-(2,3,4-trichlorophenyl)-2-pyridinyl]acetic acid
CID 133090411
2-[2-chloro-5-(2,3,4-trichlorophenyl)phenyl]acetic acid
CID 118829634
2-[6-chloro-2-(2,3,4-trichlorophenyl)-3-pyridinyl]acetic acid
CID 134635967
2-[3-chloro-5-(2,6-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088007
2-[2-fluoro-5-(2,3,4-trichlorophenyl)-3-pyridinyl]acetic acid
CID 133090375
2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid
CID 134627185
2-[2-chloro-6-(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
CID 118999815
3-chloro-5-(2,3,4-trichlorophenyl)pyridine-4-carbaldehyde
CID 134635841
2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 118824968
2-fluoroacetic acid;1,2,3,4-tetrachlorobenzene
CID 174356728
2-chloro-5-(2,3,4-trichlorophenyl)pyridine-4-carboxylic acid
CID 119011318

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid (CID 134635869) is 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid is O=C(O)Cc1c(-c2ccc(Cl)c(Cl)c2Cl)cncc1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid?
The InChIKey is JKENHOYNROFYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl6NO2/c20-13-3-1-8(16(22)18(13)24)11-6-26-7-12(10(11)5-15(27)28)9-2-4-14(21)19(25)17(9)23/h1-4,6-7H,5H2,(H,27,28).
What are the key properties of 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid?
2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid has a molecular weight of 496.00 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134635869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).