10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate

C29H34F3NO5 — CID 168824222

IUPAC10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C29H34F3NO5/c1-20(2)27(34)37-16-12-8-6-4-3-5-7-11-15-36-26-18-25-21(19-33-26)17-23(28(35)38-25)22-13-9-10-14-24(22)29(30,31)32/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3
InChIKeyLRSGDUYXUVGYHI-UHFFFAOYSA-N
MW533.59 g/mol
LogP7.57
Rot. Bonds14

About 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate

10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate (PubChem CID 168824222) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate.

Molecular Properties

Compound Name10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
PubChem CID168824222
Molecular FormulaC29H34F3NO5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C29H34F3NO5/c1-20(2)27(34)37-16-12-8-6-4-3-5-7-11-15-36-26-18-25-21(19-33-26)17-23(28(35)38-25)22-13-9-10-14-24(22)29(30,31)32/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3
InChIKeyLRSGDUYXUVGYHI-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 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate?
The IUPAC name of 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate (CID 168824222) is 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate.
What is the SMILES notation for 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate?
The canonical SMILES for 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cn1.
What is the InChIKey of 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate?
The InChIKey is LRSGDUYXUVGYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-20(2)27(34)37-16-12-8-6-4-3-5-7-11-15-36-26-18-25-21(19-33-26)17-23(28(35)38-25)22-13-9-10-14-24(22)29(30,31)32/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate?
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate 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 10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate is sourced from PubChem (CID 168824222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).