6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one

C16H18ClNO6 — CID 172588871

IUPAC6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one
SMILESCOCCOc1c(-c2c(OC)cncc2OC)cc(CCl)oc1=O
InChIInChI=1S/C16H18ClNO6/c1-20-4-5-23-15-11(6-10(7-17)24-16(15)19)14-12(21-2)8-18-9-13(14)22-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyXISFGSDBKGVAIV-UHFFFAOYSA-N
MW355.77 g/mol
LogP2.48
Rot. Bonds8

About 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one

6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one (PubChem CID 172588871) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one
PubChem CID172588871
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one
SMILESCOCCOc1c(-c2c(OC)cncc2OC)cc(CCl)oc1=O
InChIInChI=1S/C16H18ClNO6/c1-20-4-5-23-15-11(6-10(7-17)24-16(15)19)14-12(21-2)8-18-9-13(14)22-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyXISFGSDBKGVAIV-UHFFFAOYSA-N
XLogP2.48
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one?
The IUPAC name of 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one (CID 172588871) is 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one.
What is the SMILES notation for 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one?
The canonical SMILES for 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one is COCCOc1c(-c2c(OC)cncc2OC)cc(CCl)oc1=O.
What is the InChIKey of 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one?
The InChIKey is XISFGSDBKGVAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-20-4-5-23-15-11(6-10(7-17)24-16(15)19)14-12(21-2)8-18-9-13(14)22-3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one?
6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one has a molecular weight of 355.77 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one is sourced from PubChem (CID 172588871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).