9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate

C28H34FNO5 — CID 162356915

IUPAC9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1ccc2cc(-c3ccccc3F)c(=O)oc2n1
InChIInChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-18-12-8-6-4-5-7-11-17-33-25-16-15-21-19-23(28(32)35-26(21)30-25)22-13-9-10-14-24(22)29/h9-10,13-16,19-20H,3-8,11-12,17-18H2,1-2H3
InChIKeyFWGKEUICOPOIAU-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.69
Rot. Bonds14

About 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate

9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate (PubChem CID 162356915) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate.

Molecular Properties

Compound Name9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
PubChem CID162356915
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1ccc2cc(-c3ccccc3F)c(=O)oc2n1
InChIInChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-18-12-8-6-4-5-7-11-17-33-25-16-15-21-19-23(28(32)35-26(21)30-25)22-13-9-10-14-24(22)29/h9-10,13-16,19-20H,3-8,11-12,17-18H2,1-2H3
InChIKeyFWGKEUICOPOIAU-UHFFFAOYSA-N
XLogP6.69
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 166860821
3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 168824149
11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 162357077
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
CID 162356886
11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
CID 168824222
3-(3,5-difluorophenyl)-7-(10-ethenoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 162357093
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
8-[2-oxo-3-(2-propylphenyl)pyrano[2,3-b]pyridin-6-yl]oxyoctyl propanoate
CID 168824344

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The IUPAC name of 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate (CID 162356915) is 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate.
What is the SMILES notation for 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The canonical SMILES for 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCOc1ccc2cc(-c3ccccc3F)c(=O)oc2n1.
What is the InChIKey of 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The InChIKey is FWGKEUICOPOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-18-12-8-6-4-5-7-11-17-33-25-16-15-21-19-23(28(32)35-26(21)30-25)22-13-9-10-14-24(22)29/h9-10,13-16,19-20H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate?
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate has a molecular weight of 483.58 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate is sourced from PubChem (CID 162356915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).