5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid

C20H23Cl2N3O6 — CID 129099587

IUPAC5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid
SMILESCCOc1ncc(NC(=O)OC(C)(C)CCCOc2ncc(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O6/c1-4-29-16-15(22)9-13(11-24-16)25-19(28)31-20(2,3)6-5-7-30-17-14(21)8-12(10-23-17)18(26)27/h8-11H,4-7H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyGFOQHZMWVGCZQH-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.07
Rot. Bonds10

About 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid

5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid (PubChem CID 129099587) has the molecular formula C20H23Cl2N3O6 and a molecular weight of 472.33 g/mol. Its IUPAC name is 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid
PubChem CID129099587
Molecular FormulaC20H23Cl2N3O6
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid
SMILESCCOc1ncc(NC(=O)OC(C)(C)CCCOc2ncc(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O6/c1-4-29-16-15(22)9-13(11-24-16)25-19(28)31-20(2,3)6-5-7-30-17-14(21)8-12(10-23-17)18(26)27/h8-11H,4-7H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyGFOQHZMWVGCZQH-UHFFFAOYSA-N
XLogP5.07
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(5-chloro-6-ethoxy-3-pyridinyl)carbamic acid
CID 118540048
5-chloro-6-(2-propoxyethoxy)pyridine-3-carboxylic acid
CID 63686910
5-chloro-6-ethoxy-N-ethyl-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide
CID 111596458
5-chloro-6-[2-[di(propan-2-yl)amino]ethoxy]pyridine-3-carboxylic acid
CID 115505424
5-bromo-6-ethoxypyridine-3-carboxylic acid
CID 66835474
5-amino-6-ethoxypyridine-3-carboxylic acid
CID 81439997
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
5-chloro-6-ethoxy-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 111663052
6-butan-2-yloxy-5-chloropyridine-3-carboxylic acid
CID 60903616
tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
CID 159607764
5-methyl-6-propoxypyridine-3-carboxylic acid
CID 138702867
5-chloro-6-ethoxy-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 97260007

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid (CID 129099587) is 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid is CCOc1ncc(NC(=O)OC(C)(C)CCCOc2ncc(C(=O)O)cc2Cl)cc1Cl.
What is the InChIKey of 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid?
The InChIKey is GFOQHZMWVGCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O6/c1-4-29-16-15(22)9-13(11-24-16)25-19(28)31-20(2,3)6-5-7-30-17-14(21)8-12(10-23-17)18(26)27/h8-11H,4-7H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid?
5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid has a molecular weight of 472.33 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(5-chloro-6-ethoxy-3-pyridinyl)carbamoyloxy]-4-methylpentoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 129099587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).