2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]

C16H22ClNO4 — CID 175206156

IUPAC2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]
SMILESCOC(C)CCOc1cc(Cl)nc2c1CCOC21CCOC1
InChIInChI=1S/C16H22ClNO4/c1-11(19-2)3-6-21-13-9-14(17)18-15-12(13)4-7-22-16(15)5-8-20-10-16/h9,11H,3-8,10H2,1-2H3
InChIKeyRCHVGHWCYALFEY-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]

2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane] (PubChem CID 175206156) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane].

Molecular Properties

Compound Name2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]
PubChem CID175206156
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]
SMILESCOC(C)CCOc1cc(Cl)nc2c1CCOC21CCOC1
InChIInChI=1S/C16H22ClNO4/c1-11(19-2)3-6-21-13-9-14(17)18-15-12(13)4-7-22-16(15)5-8-20-10-16/h9,11H,3-8,10H2,1-2H3
InChIKeyRCHVGHWCYALFEY-UHFFFAOYSA-N
XLogP2.73
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]?
The IUPAC name of 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane] (CID 175206156) is 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane].
What is the SMILES notation for 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]?
The canonical SMILES for 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane] is COC(C)CCOc1cc(Cl)nc2c1CCOC21CCOC1.
What is the InChIKey of 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]?
The InChIKey is RCHVGHWCYALFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-11(19-2)3-6-21-13-9-14(17)18-15-12(13)4-7-22-16(15)5-8-20-10-16/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]?
2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane] has a molecular weight of 327.81 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methoxybutoxy)spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane] is sourced from PubChem (CID 175206156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).