methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate

C19H5Cl10NO2 — CID 134634790

IUPACmethyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cncc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H5Cl10NO2/c1-32-19(31)6-4(7-9(20)13(24)17(28)14(25)10(7)21)2-30-3-5(6)8-11(22)15(26)18(29)16(27)12(8)23/h2-3H,1H3
InChIKeyIWMLJXONAHETAP-UHFFFAOYSA-N
MW633.78 g/mol
LogP10.74
Rot. Bonds3

About methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate

methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate (PubChem CID 134634790) has the molecular formula C19H5Cl10NO2 and a molecular weight of 633.78 g/mol. Its IUPAC name is methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
PubChem CID134634790
Molecular FormulaC19H5Cl10NO2
Molecular Weight633.78 g/mol
Exact Mass628.72
IUPAC Namemethyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cncc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H5Cl10NO2/c1-32-19(31)6-4(7-9(20)13(24)17(28)14(25)10(7)21)2-30-3-5(6)8-11(22)15(26)18(29)16(27)12(8)23/h2-3H,1H3
InChIKeyIWMLJXONAHETAP-UHFFFAOYSA-N
XLogP10.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 510.74
H-Bond Donors ≤ 50
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

methyl 3-hydroxy-5-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133092676
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate
CID 133091425
2-[3-methoxy-5-(2,3,4,5,6-pentachlorophenyl)-4-pyridinyl]acetic acid
CID 134627185
methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
CID 134635394
methyl 3-(2-chloro-4-pyridinyl)-5-methoxypyridine-4-carboxylate
CID 175549620
methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042722
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2-bromo-5-chloro-3-(dimethoxymethyl)pyridine-4-carboxylate
CID 170992761
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
methyl 3-chloro-2-methoxy-5-methylpyridine-4-carboxylate
CID 178117640

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate (CID 134634790) is methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate is COC(=O)c1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cncc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate?
The InChIKey is IWMLJXONAHETAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5Cl10NO2/c1-32-19(31)6-4(7-9(20)13(24)17(28)14(25)10(7)21)2-30-3-5(6)8-11(22)15(26)18(29)16(27)12(8)23/h2-3H,1H3.
What are the key properties of methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate?
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate has a molecular weight of 633.78 g/mol, XLogP of 10.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate is sourced from PubChem (CID 134634790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).