2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid

C14H8Cl5NO3 — CID 134627185

IUPAC2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid
SMILESCOc1cncc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CC(=O)O
InChIInChI=1S/C14H8Cl5NO3/c1-23-7-4-20-3-6(5(7)2-8(21)22)9-10(15)12(17)14(19)13(18)11(9)16/h3-4H,2H2,1H3,(H,21,22)
InChIKeyYLEFACGBFVVRAB-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.65
Rot. Bonds4

About 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid

2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid (PubChem CID 134627185) has the molecular formula C14H8Cl5NO3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid
PubChem CID134627185
Molecular FormulaC14H8Cl5NO3
Molecular Weight415.49 g/mol
Exact Mass412.89
IUPAC Name2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid
SMILESCOc1cncc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CC(=O)O
InChIInChI=1S/C14H8Cl5NO3/c1-23-7-4-20-3-6(5(7)2-8(21)22)9-10(15)12(17)14(19)13(18)11(9)16/h3-4H,2H2,1H3,(H,21,22)
InChIKeyYLEFACGBFVVRAB-UHFFFAOYSA-N
XLogP5.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-fluorophenyl)-5-methoxy-4-pyridinyl]acetic acid
CID 131869550
2-(3-methoxy-5-pyridin-3-yl-4-pyridinyl)acetic acid
CID 131870032
2-[3-(2-fluorophenyl)-5-methoxy-4-pyridinyl]acetic acid
CID 131870066
2-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134627169
2-[3-chloro-5-(2,6-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088007
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134635869
2-(3,5-dichloro-2-methoxy-4-pyridinyl)acetic acid
CID 121279026
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
2-(2-bromo-4-chloro-6-methoxyphenyl)acetic acid
CID 84811631
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84797143

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid (CID 134627185) is 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid is COc1cncc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CC(=O)O.
What is the InChIKey of 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid?
The InChIKey is YLEFACGBFVVRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl5NO3/c1-23-7-4-20-3-6(5(7)2-8(21)22)9-10(15)12(17)14(19)13(18)11(9)16/h3-4H,2H2,1H3,(H,21,22).
What are the key properties of 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid?
2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134627185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).