9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

C35H46F3NO5 — CID 162357011

IUPAC9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1nccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc12
InChIInChI=1S/C35H46F3NO5/c1-24(23-33(2,3)4)34(5,6)32(41)43-21-13-11-9-7-8-10-12-20-42-30-29-26(18-19-39-30)22-28(31(40)44-29)25-14-16-27(17-15-25)35(36,37)38/h14-19,22,24H,7-13,20-21,23H2,1-6H3
InChIKeyIHMLXDBTRLIZQA-UHFFFAOYSA-N
MW617.75 g/mol
LogP9.62
Rot. Bonds15

About 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162357011) has the molecular formula C35H46F3NO5 and a molecular weight of 617.75 g/mol. Its IUPAC name is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID162357011
Molecular FormulaC35H46F3NO5
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1nccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc12
InChIInChI=1S/C35H46F3NO5/c1-24(23-33(2,3)4)34(5,6)32(41)43-21-13-11-9-7-8-10-12-20-42-30-29-26(18-19-39-30)22-28(31(40)44-29)25-14-16-27(17-15-25)35(36,37)38/h14-19,22,24H,7-13,20-21,23H2,1-6H3
InChIKeyIHMLXDBTRLIZQA-UHFFFAOYSA-N
XLogP9.62
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 59.62
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
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162356722
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 166860821
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-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
CID 168824222
3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
CID 171782308
7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate
CID 162357037
9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
CID 162357057
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742

Frequently Asked Questions

What is the IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (CID 162357011) is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1nccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc12.
What is the InChIKey of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is IHMLXDBTRLIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3NO5/c1-24(23-33(2,3)4)34(5,6)32(41)43-21-13-11-9-7-8-10-12-20-42-30-29-26(18-19-39-30)22-28(31(40)44-29)25-14-16-27(17-15-25)35(36,37)38/h14-19,22,24H,7-13,20-21,23H2,1-6H3.
What are the key properties of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 617.75 g/mol, XLogP of 9.62, 15 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-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162357011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).