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

C31H41NO5 — CID 168824160

IUPAC11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate
SMILESCc1cc(-c2cc3cnccc3oc2=O)c(C)cc1OCCCCCCCCCCCOC(=O)C(C)C
InChIInChI=1S/C31H41NO5/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/h14-15,18-22H,5-13,16-17H2,1-4H3
InChIKeyRDFDQHQGPQUVRL-UHFFFAOYSA-N
MW507.67 g/mol
LogP7.56
Rot. Bonds15

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

11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate (PubChem CID 168824160) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate.

Molecular Properties

Compound Name11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate
PubChem CID168824160
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate
SMILESCc1cc(-c2cc3cnccc3oc2=O)c(C)cc1OCCCCCCCCCCCOC(=O)C(C)C
InChIInChI=1S/C31H41NO5/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/h14-15,18-22H,5-13,16-17H2,1-4H3
InChIKeyRDFDQHQGPQUVRL-UHFFFAOYSA-N
XLogP7.56
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methylpropanoate?
The IUPAC name of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate (CID 168824160) is 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate.
What is the SMILES notation for 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate?
The canonical SMILES for 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate is Cc1cc(-c2cc3cnccc3oc2=O)c(C)cc1OCCCCCCCCCCCOC(=O)C(C)C.
What is the InChIKey of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate?
The InChIKey is RDFDQHQGPQUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5/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/h14-15,18-22H,5-13,16-17H2,1-4H3.
What are the key properties of 11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate?
11-[2,5-dimethyl-4-(2-oxopyrano[3,2-c]pyridin-3-yl)phenoxy]undecyl 2-methylpropanoate has a molecular weight of 507.67 g/mol, XLogP of 7.56, 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-methylpropanoate is sourced from PubChem (CID 168824160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).