12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate

C31H36N2O5 — CID 162357111

IUPAC12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(-c3ccc(C#N)cc3)c(=O)oc2n1
InChIInChI=1S/C31H36N2O5/c1-23(2)30(34)37-20-12-10-8-6-4-3-5-7-9-11-19-36-28-18-17-26-21-27(31(35)38-29(26)33-28)25-15-13-24(22-32)14-16-25/h13-18,21H,1,3-12,19-20H2,2H3
InChIKeyIQFALCYLVFBNFM-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.13
Rot. Bonds16

About 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate

12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate (PubChem CID 162357111) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
PubChem CID162357111
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(-c3ccc(C#N)cc3)c(=O)oc2n1
InChIInChI=1S/C31H36N2O5/c1-23(2)30(34)37-20-12-10-8-6-4-3-5-7-9-11-19-36-28-18-17-26-21-27(31(35)38-29(26)33-28)25-15-13-24(22-32)14-16-25/h13-18,21H,1,3-12,19-20H2,2H3
InChIKeyIQFALCYLVFBNFM-UHFFFAOYSA-N
XLogP7.13
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate with MolForge

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Related Compounds

11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
CID 162356849
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
7-[3-(2-methylphenyl)-2-oxopyrano[2,3-c]pyridin-6-yl]oxyheptyl 2-methylprop-2-enoate
CID 162356805
11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate
CID 162356996
3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 168824149
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
3-(3,5-difluorophenyl)-7-(10-ethenoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 162357093
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975
4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
CID 129089889
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
CID 162356915
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate?
The IUPAC name of 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate (CID 162357111) is 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate?
The canonical SMILES for 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc2cc(-c3ccc(C#N)cc3)c(=O)oc2n1.
What is the InChIKey of 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate?
The InChIKey is IQFALCYLVFBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-23(2)30(34)37-20-12-10-8-6-4-3-5-7-9-11-19-36-28-18-17-26-21-27(31(35)38-29(26)33-28)25-15-13-24(22-32)14-16-25/h13-18,21H,1,3-12,19-20H2,2H3.
What are the key properties of 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate?
12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate has a molecular weight of 516.64 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 162357111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).