3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one

C17H15NO3 — CID 15066881

IUPAC3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O
InChIInChI=1S/C17H15NO3/c1-11-12(2)17(19)21-16-9-14(6-7-15(11)16)20-10-13-5-3-4-8-18-13/h3-9H,10H2,1-2H3
InChIKeyZWBIEHAPOZJWOH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.38
Rot. Bonds3

About 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one

3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one (PubChem CID 15066881) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
PubChem CID15066881
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O
InChIInChI=1S/C17H15NO3/c1-11-12(2)17(19)21-16-9-14(6-7-15(11)16)20-10-13-5-3-4-8-18-13/h3-9H,10H2,1-2H3
InChIKeyZWBIEHAPOZJWOH-UHFFFAOYSA-N
XLogP3.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one (CID 15066881) is 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one is Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The InChIKey is ZWBIEHAPOZJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-12(2)17(19)21-16-9-14(6-7-15(11)16)20-10-13-5-3-4-8-18-13/h3-9H,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one has a molecular weight of 281.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one is sourced from PubChem (CID 15066881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).