methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate

C22H23ClN2O6 — CID 158244982

IUPACmethyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(CC(=O)Cc3cc(Cl)ccc3O)ccn2)CCOCC1
InChIInChI=1S/C22H23ClN2O6/c1-30-21(29)22(5-8-31-9-6-22)25-20(28)18-11-14(4-7-24-18)10-17(26)13-15-12-16(23)2-3-19(15)27/h2-4,7,11-12,27H,5-6,8-10,13H2,1H3,(H,25,28)
InChIKeyGFZVSCGJMPBACS-UHFFFAOYSA-N
MW446.89 g/mol
LogP2.25
Rot. Bonds7

About methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate

methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate (PubChem CID 158244982) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
PubChem CID158244982
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Namemethyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(CC(=O)Cc3cc(Cl)ccc3O)ccn2)CCOCC1
InChIInChI=1S/C22H23ClN2O6/c1-30-21(29)22(5-8-31-9-6-22)25-20(28)18-11-14(4-7-24-18)10-17(26)13-15-12-16(23)2-3-19(15)27/h2-4,7,11-12,27H,5-6,8-10,13H2,1H3,(H,25,28)
InChIKeyGFZVSCGJMPBACS-UHFFFAOYSA-N
XLogP2.25
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate (CID 158244982) is methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate is COC(=O)C1(NC(=O)c2cc(CC(=O)Cc3cc(Cl)ccc3O)ccn2)CCOCC1.
What is the InChIKey of methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate?
The InChIKey is GFZVSCGJMPBACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-30-21(29)22(5-8-31-9-6-22)25-20(28)18-11-14(4-7-24-18)10-17(26)13-15-12-16(23)2-3-19(15)27/h2-4,7,11-12,27H,5-6,8-10,13H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate?
methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate is sourced from PubChem (CID 158244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).