6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid

C22H20ClNO4 — CID 159161134

IUPAC6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
SMILESCCc1c(Cl)nc(OCc2ccccc2)c(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-2-17-19(27-13-15-9-5-3-6-10-15)18(22(25)26)21(24-20(17)23)28-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,25,26)
InChIKeyKKMNZIDQFZATKP-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.15
Rot. Bonds8

About 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid

6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid (PubChem CID 159161134) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
PubChem CID159161134
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
SMILESCCc1c(Cl)nc(OCc2ccccc2)c(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-2-17-19(27-13-15-9-5-3-6-10-15)18(22(25)26)21(24-20(17)23)28-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,25,26)
InChIKeyKKMNZIDQFZATKP-UHFFFAOYSA-N
XLogP5.15
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[2-chloro-4,6-bis(phenylmethoxy)-3-pyridinyl]methoxy]-dimethylsilane;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-chloro-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159227039
5,6-diethyl-3-phenylmethoxypyridazine-4-carboxylic acid
CID 80517770
2-chloro-4-ethyl-6-hydroxy-3-methyl-5-phenylmethoxybenzoic acid
CID 141171152
4-chloro-5-ethyl-2,6-bis(phenylmethoxy)pyrimidine
CID 59686866
4-chloro-5-ethyl-6-phenylmethoxypyrimidine
CID 55230236
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
CID 6334341
CID 6334341
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770
2-chloro-3-ethyl-4,6-bis(phenylmethoxy)pyridine
CID 89421768
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 123427505

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid (CID 159161134) is 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid is CCc1c(Cl)nc(OCc2ccccc2)c(C(=O)O)c1OCc1ccccc1.
What is the InChIKey of 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid?
The InChIKey is KKMNZIDQFZATKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-2-17-19(27-13-15-9-5-3-6-10-15)18(22(25)26)21(24-20(17)23)28-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,25,26).
What are the key properties of 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid?
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 159161134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).