12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate

C33H45NO5 — CID 162356902

IUPAC12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1C
InChIInChI=1S/C33H45NO5/c1-5-33(3,4)32(36)38-22-15-13-11-9-7-6-8-10-12-14-21-37-29-19-18-26(23-25(29)2)28-24-27-17-16-20-34-30(27)39-31(28)35/h16-20,23-24H,5-15,21-22H2,1-4H3
InChIKeySWNQYALIGXXVTA-UHFFFAOYSA-N
MW535.73 g/mol
LogP8.42
Rot. Bonds17

About 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate

12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate (PubChem CID 162356902) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
PubChem CID162356902
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Name12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1C
InChIInChI=1S/C33H45NO5/c1-5-33(3,4)32(36)38-22-15-13-11-9-7-6-8-10-12-14-21-37-29-19-18-26(23-25(29)2)28-24-27-17-16-20-34-30(27)39-31(28)35/h16-20,23-24H,5-15,21-22H2,1-4H3
InChIKeySWNQYALIGXXVTA-UHFFFAOYSA-N
XLogP8.42
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
CID 166860780
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975
6-(2-oxo-3-phenylpyrano[2,3-c]pyridin-5-yl)oxyhexyl 2,2-dimethylbutanoate
CID 162356914
9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
CID 162357057
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162356722
3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]pyrano[2,3-b]pyridin-2-one
CID 162356734
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one
CID 162356757
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate
CID 162288820
11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
CID 162357077

Frequently Asked Questions

What is the IUPAC name of 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate?
The IUPAC name of 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate (CID 162356902) is 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate.
What is the SMILES notation for 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate?
The canonical SMILES for 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1C.
What is the InChIKey of 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate?
The InChIKey is SWNQYALIGXXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-5-33(3,4)32(36)38-22-15-13-11-9-7-6-8-10-12-14-21-37-29-19-18-26(23-25(29)2)28-24-27-17-16-20-34-30(27)39-31(28)35/h16-20,23-24H,5-15,21-22H2,1-4H3.
What are the key properties of 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate?
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate has a molecular weight of 535.73 g/mol, XLogP of 8.42, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162356902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).