11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate

C31H39F2NO5 — CID 162356755

IUPAC11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCOc1cc2oc(=O)c(-c3cc(F)cc(F)c3)cc2cn1
InChIInChI=1S/C31H39F2NO5/c1-4-31(2,3)30(36)38-15-13-11-9-7-5-6-8-10-12-14-37-28-20-27-23(21-34-28)18-26(29(35)39-27)22-16-24(32)19-25(33)17-22/h16-21H,4-15H2,1-3H3
InChIKeyVUGOWMSVWANWGK-UHFFFAOYSA-N
MW543.65 g/mol
LogP8.00
Rot. Bonds16

About 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate

11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate (PubChem CID 162356755) has the molecular formula C31H39F2NO5 and a molecular weight of 543.65 g/mol. Its IUPAC name is 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate
PubChem CID162356755
Molecular FormulaC31H39F2NO5
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC Name11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCOc1cc2oc(=O)c(-c3cc(F)cc(F)c3)cc2cn1
InChIInChI=1S/C31H39F2NO5/c1-4-31(2,3)30(36)38-15-13-11-9-7-5-6-8-10-12-14-37-28-20-27-23(21-34-28)18-26(29(35)39-27)22-16-24(32)19-25(33)17-22/h16-21H,4-15H2,1-3H3
InChIKeyVUGOWMSVWANWGK-UHFFFAOYSA-N
XLogP8.00
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

[2-(4-Fluorophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3526515
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CID 1277363
Ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
CID 4271674
US10059667, Example 106
CID 118301885
2-(Isobutoxycarbonyl)phenyl isonicotinate
CID 3498796
4-(2-fluoro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one
CID 118721984
Pyridin-4-yl benzoate
CID 291203
5-[2,6-Difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid
CID 121447441
pyridin-3-ylmethyl (E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoate
CID 12636979
Pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate
CID 14086153
6-Fluoro-4-(6-methoxy-3-pyridinyl)chromen-2-one
CID 137650800
Ethyl 3-(6-ethoxy-3-pyridinyl)benzoate
CID 162643881

Frequently Asked Questions

What is the IUPAC name of 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate?
The IUPAC name of 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate (CID 162356755) is 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate.
What is the SMILES notation for 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate?
The canonical SMILES for 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCCCCCCOc1cc2oc(=O)c(-c3cc(F)cc(F)c3)cc2cn1.
What is the InChIKey of 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate?
The InChIKey is VUGOWMSVWANWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2NO5/c1-4-31(2,3)30(36)38-15-13-11-9-7-5-6-8-10-12-14-37-28-20-27-23(21-34-28)18-26(29(35)39-27)22-16-24(32)19-25(33)17-22/h16-21H,4-15H2,1-3H3.
What are the key properties of 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate?
11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate has a molecular weight of 543.65 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(3,5-difluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxyundecyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162356755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).