2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid

C19H9Cl6NO2 — CID 134637234

IUPAC2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(-c2c(Cl)ccc(Cl)c2Cl)n1
InChIInChI=1S/C19H9Cl6NO2/c20-10-3-5-12(22)17(24)15(10)9-2-1-8(7-14(27)28)26-19(9)16-11(21)4-6-13(23)18(16)25/h1-6H,7H2,(H,27,28)
InChIKeyVGFNNDYSEQXNDY-UHFFFAOYSA-N
MW496.00 g/mol
LogP7.96
Rot. Bonds4

About 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid

2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid (PubChem CID 134637234) has the molecular formula C19H9Cl6NO2 and a molecular weight of 496.00 g/mol. Its IUPAC name is 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid
PubChem CID134637234
Molecular FormulaC19H9Cl6NO2
Molecular Weight496.00 g/mol
Exact Mass492.88
IUPAC Name2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(-c2c(Cl)ccc(Cl)c2Cl)n1
InChIInChI=1S/C19H9Cl6NO2/c20-10-3-5-12(22)17(24)15(10)9-2-1-8(7-14(27)28)26-19(9)16-11(21)4-6-13(23)18(16)25/h1-6H,7H2,(H,27,28)
InChIKeyVGFNNDYSEQXNDY-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_1', '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-chloro-6-(3,4,5-trichlorophenyl)-2-pyridinyl]acetic acid
CID 134636083
2-[3-fluoro-2-(2,3,6-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134637597
2-[6-chloro-2-(2,3,4-trichlorophenyl)-3-pyridinyl]acetic acid
CID 134635967
2-(6-chloro-5-hydroxy-2-pyridinyl)acetic acid
CID 82602547
2-[6-methoxy-5-(2,4,6-trichlorophenyl)-2-pyridinyl]acetic acid
CID 134636431
2-(5,6-dipyridin-4-yl-2-pyridinyl)acetic acid
CID 131870394
2-[2-chloro-5-(2,3,4-trichlorophenyl)phenyl]acetic acid
CID 118829634
2-[6-chloro-5-(4-fluorophenyl)-2-pyridinyl]acetic acid
CID 131870429
2-[5-amino-2-(2,3,6-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134636998
2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134635869
2-fluoroacetic acid;1,2,3,4-tetrachlorobenzene
CID 174356728

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid (CID 134637234) is 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid is O=C(O)Cc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(-c2c(Cl)ccc(Cl)c2Cl)n1.
What is the InChIKey of 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid?
The InChIKey is VGFNNDYSEQXNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl6NO2/c20-10-3-5-12(22)17(24)15(10)9-2-1-8(7-14(27)28)26-19(9)16-11(21)4-6-13(23)18(16)25/h1-6H,7H2,(H,27,28).
What are the key properties of 2-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid?
2-[5,6-bis(2,3,6-trichlorophenyl)-2-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-[5,6-bis(2,3,6-trichlorophenyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 134637234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).