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

C29H35NO5 — CID 162356975

IUPAC12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1
InChIInChI=1S/C29H35NO5/c1-2-27(31)34-21-12-10-8-6-4-3-5-7-9-11-20-33-25-17-15-23(16-18-25)26-22-24-14-13-19-30-28(24)35-29(26)32/h2,13-19,22H,1,3-12,20-21H2
InChIKeyQBYPHJRUHWELGR-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.86
Rot. Bonds16

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

12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate (PubChem CID 162356975) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
PubChem CID162356975
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1
InChIInChI=1S/C29H35NO5/c1-2-27(31)34-21-12-10-8-6-4-3-5-7-9-11-20-33-25-17-15-23(16-18-25)26-22-24-14-13-19-30-28(24)35-29(26)32/h2,13-19,22H,1,3-12,20-21H2
InChIKeyQBYPHJRUHWELGR-UHFFFAOYSA-N
XLogP6.86
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]pyrano[2,3-b]pyridin-2-one
CID 162356734
11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate
CID 162357001
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate?
The IUPAC name of 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate (CID 162356975) is 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate.
What is the SMILES notation for 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate?
The canonical SMILES for 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2cc3cccnc3oc2=O)cc1.
What is the InChIKey of 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate?
The InChIKey is QBYPHJRUHWELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-2-27(31)34-21-12-10-8-6-4-3-5-7-9-11-20-33-25-17-15-23(16-18-25)26-22-24-14-13-19-30-28(24)35-29(26)32/h2,13-19,22H,1,3-12,20-21H2.
What are the key properties of 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate?
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate has a molecular weight of 477.60 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate is sourced from PubChem (CID 162356975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).