11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate

C31H39NO5 — CID 162356996

IUPAC11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1cc(C)c(-c2cc3cnccc3oc2=O)cc1C
InChIInChI=1S/C31H39NO5/c1-22(2)30(33)36-17-13-11-9-7-5-6-8-10-12-16-35-29-19-23(3)26(18-24(29)4)27-20-25-21-32-15-14-28(25)37-31(27)34/h14-15,18-21H,1,5-13,16-17H2,2-4H3
InChIKeyAKPVFEYAJUGDMK-UHFFFAOYSA-N
MW505.66 g/mol
LogP7.48
Rot. Bonds15

About 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate

11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 162356996) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate
PubChem CID162356996
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1cc(C)c(-c2cc3cnccc3oc2=O)cc1C
InChIInChI=1S/C31H39NO5/c1-22(2)30(33)36-17-13-11-9-7-5-6-8-10-12-16-35-29-19-23(3)26(18-24(29)4)27-20-25-21-32-15-14-28(25)37-31(27)34/h14-15,18-21H,1,5-13,16-17H2,2-4H3
InChIKeyAKPVFEYAJUGDMK-UHFFFAOYSA-N
XLogP7.48
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.48
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 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-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

11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate
CID 168824160
7-[3-(2-methylphenyl)-2-oxopyrano[2,3-c]pyridin-6-yl]oxyheptyl 2-methylprop-2-enoate
CID 162356805
12-[3-(4-cyanophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxydodecyl 2-methylprop-2-enoate
CID 162357111
6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 136927202
6-(7-fluoro-2-oxochromen-4-yl)oxyhexyl 2-methylprop-2-enoate
CID 164525280
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate
CID 147218864
7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
CID 163959743
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540

Frequently Asked Questions

What is the IUPAC name of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate (CID 162356996) is 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1cc(C)c(-c2cc3cnccc3oc2=O)cc1C.
What is the InChIKey of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is AKPVFEYAJUGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5/c1-22(2)30(33)36-17-13-11-9-7-5-6-8-10-12-16-35-29-19-23(3)26(18-24(29)4)27-20-25-21-32-15-14-28(25)37-31(27)34/h14-15,18-21H,1,5-13,16-17H2,2-4H3.
What are the key properties of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate?
11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 505.66 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 162356996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).