9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate

C29H34F3NO5 — CID 162356962

IUPAC9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cn1
InChIInChI=1S/C29H34F3NO5/c1-3-20(2)27(34)37-16-10-8-6-4-5-7-9-15-36-26-18-22-17-24(28(35)38-25(22)19-33-26)21-11-13-23(14-12-21)29(30,31)32/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyFSIVFABGPLALQJ-UHFFFAOYSA-N
MW533.59 g/mol
LogP7.57
Rot. Bonds14

About 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate (PubChem CID 162356962) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate.

Molecular Properties

Compound Name9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
PubChem CID162356962
Molecular FormulaC29H34F3NO5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cn1
InChIInChI=1S/C29H34F3NO5/c1-3-20(2)27(34)37-16-10-8-6-4-5-7-9-15-36-26-18-22-17-24(28(35)38-25(22)19-33-26)21-11-13-23(14-12-21)29(30,31)32/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyFSIVFABGPLALQJ-UHFFFAOYSA-N
XLogP7.57
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 57.57
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-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?
The IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate (CID 162356962) is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate.
What is the SMILES notation for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?
The canonical SMILES for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cn1.
What is the InChIKey of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?
The InChIKey is FSIVFABGPLALQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-3-20(2)27(34)37-16-10-8-6-4-5-7-9-15-36-26-18-22-17-24(28(35)38-25(22)19-33-26)21-11-13-23(14-12-21)29(30,31)32/h11-14,17-20H,3-10,15-16H2,1-2H3.
What are the key properties of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate has a molecular weight of 533.59 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate is sourced from PubChem (CID 162356962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).