9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate

C28H34FNO5 — CID 162356704

IUPAC9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1
InChIInChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-16-10-8-6-4-5-7-9-15-33-26-18-25-22(19-30-26)17-24(28(32)35-25)21-11-13-23(29)14-12-21/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyDNMVWWQIKMTLFY-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.69
Rot. Bonds14

About 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate

9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate (PubChem CID 162356704) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate
PubChem CID162356704
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1
InChIInChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-16-10-8-6-4-5-7-9-15-33-26-18-25-22(19-30-26)17-24(28(32)35-25)21-11-13-23(29)14-12-21/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyDNMVWWQIKMTLFY-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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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The IUPAC name of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate (CID 162356704) is 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate.
What is the SMILES notation for 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The canonical SMILES for 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1.
What is the InChIKey of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate?
The InChIKey is DNMVWWQIKMTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-3-20(2)27(31)34-16-10-8-6-4-5-7-9-15-33-26-18-25-22(19-30-26)17-24(28(32)35-25)21-11-13-23(29)14-12-21/h11-14,17-20H,3-10,15-16H2,1-2H3.
What are the key properties of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate?
9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]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-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl 2-methylbutanoate is sourced from PubChem (CID 162356704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).