2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate

C29H37NO8 — CID 166860780

IUPAC2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCOCCOCCOc1ccc(-c2cc3ccncc3oc2=O)cc1C
InChIInChI=1S/C29H37NO8/c1-5-29(3,4)28(32)37-17-15-35-13-11-33-10-12-34-14-16-36-25-7-6-22(18-21(25)2)24-19-23-8-9-30-20-26(23)38-27(24)31/h6-9,18-20H,5,10-17H2,1-4H3
InChIKeyULPQHUPICHUHOG-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.57
Rot. Bonds16

About 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate

2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 166860780) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID166860780
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Name2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCOCCOCCOc1ccc(-c2cc3ccncc3oc2=O)cc1C
InChIInChI=1S/C29H37NO8/c1-5-29(3,4)28(32)37-17-15-35-13-11-33-10-12-34-14-16-36-25-7-6-22(18-21(25)2)24-19-23-8-9-30-20-26(23)38-27(24)31/h6-9,18-20H,5,10-17H2,1-4H3
InChIKeyULPQHUPICHUHOG-UHFFFAOYSA-N
XLogP4.57
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate (CID 166860780) is 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCCOCCOCCOc1ccc(-c2cc3ccncc3oc2=O)cc1C.
What is the InChIKey of 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is ULPQHUPICHUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO8/c1-5-29(3,4)28(32)37-17-15-35-13-11-33-10-12-34-14-16-36-25-7-6-22(18-21(25)2)24-19-23-8-9-30-20-26(23)38-27(24)31/h6-9,18-20H,5,10-17H2,1-4H3.
What are the key properties of 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 527.61 g/mol, XLogP of 4.57, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 166860780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).