3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one

C26H31F2NO4 — CID 168824149

IUPAC3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
SMILESCCOCCCCCCCCCCOc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2n1
InChIInChI=1S/C26H31F2NO4/c1-2-31-13-9-7-5-3-4-6-8-10-14-32-24-12-11-19-17-23(26(30)33-25(19)29-24)20-15-21(27)18-22(28)16-20/h11-12,15-18H,2-10,13-14H2,1H3
InChIKeyGLJSBRNSHDCDIB-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.67
Rot. Bonds14

About 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one

3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one (PubChem CID 168824149) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
PubChem CID168824149
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
SMILESCCOCCCCCCCCCCOc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2n1
InChIInChI=1S/C26H31F2NO4/c1-2-31-13-9-7-5-3-4-6-8-10-14-32-24-12-11-19-17-23(26(30)33-25(19)29-24)20-15-21(27)18-22(28)16-20/h11-12,15-18H,2-10,13-14H2,1H3
InChIKeyGLJSBRNSHDCDIB-UHFFFAOYSA-N
XLogP6.67
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-7-(10-ethenoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 162357093
7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one
CID 162356727
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
CID 162356915
11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
CID 162357111
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 162357077
11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 166860821
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]pyrano[2,3-b]pyridin-2-one
CID 162356734
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one (CID 168824149) is 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one is CCOCCCCCCCCCCOc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2n1.
What is the InChIKey of 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one?
The InChIKey is GLJSBRNSHDCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-2-31-13-9-7-5-3-4-6-8-10-14-32-24-12-11-19-17-23(26(30)33-25(19)29-24)20-15-21(27)18-22(28)16-20/h11-12,15-18H,2-10,13-14H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one?
3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one has a molecular weight of 459.53 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 168824149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).