8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate

C33H45NO5 — CID 162356920

IUPAC8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCOc1ccc2cc(-c3ccccc3)c(=O)oc2n1
InChIInChI=1S/C33H45NO5/c1-24(23-32(2,3)4)33(5,6)31(36)38-21-15-10-8-7-9-14-20-37-28-19-18-26-22-27(25-16-12-11-13-17-25)30(35)39-29(26)34-28/h11-13,16-19,22,24H,7-10,14-15,20-21,23H2,1-6H3
InChIKeyVUSOARVPYMOMKI-UHFFFAOYSA-N
MW535.73 g/mol
LogP8.22
Rot. Bonds14

About 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate

8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162356920) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID162356920
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Name8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCOc1ccc2cc(-c3ccccc3)c(=O)oc2n1
InChIInChI=1S/C33H45NO5/c1-24(23-32(2,3)4)33(5,6)31(36)38-21-15-10-8-7-9-14-20-37-28-19-18-26-22-27(25-16-12-11-13-17-25)30(35)39-29(26)34-28/h11-13,16-19,22,24H,7-10,14-15,20-21,23H2,1-6H3
InChIKeyVUSOARVPYMOMKI-UHFFFAOYSA-N
XLogP8.22
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

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
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-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162357011
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
CID 162356915
11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
CID 162357111
3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
CID 166860481
3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 168824149
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902
6-(2-oxo-3-phenylpyrano[2,3-c]pyridin-5-yl)oxyhexyl 2,2-dimethylbutanoate
CID 162356914
3-(3,5-difluorophenyl)-7-(10-ethenoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 162357093

Frequently Asked Questions

What is the IUPAC name of 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate (CID 162356920) is 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCOc1ccc2cc(-c3ccccc3)c(=O)oc2n1.
What is the InChIKey of 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is VUSOARVPYMOMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-24(23-32(2,3)4)33(5,6)31(36)38-21-15-10-8-7-9-14-20-37-28-19-18-26-22-27(25-16-12-11-13-17-25)30(35)39-29(26)34-28/h11-13,16-19,22,24H,7-10,14-15,20-21,23H2,1-6H3.
What are the key properties of 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate?
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 535.73 g/mol, XLogP of 8.22, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162356920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).