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

C17H14ClNO3 — CID 15066970

IUPAC6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
SMILESCc1c(C)c2cc(Cl)c(OCc3ccccn3)cc2oc1=O
InChIInChI=1S/C17H14ClNO3/c1-10-11(2)17(20)22-15-8-16(14(18)7-13(10)15)21-9-12-5-3-4-6-19-12/h3-8H,9H2,1-2H3
InChIKeyPTPALUPDUOFJHE-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.04
Rot. Bonds3

About 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one

6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one (PubChem CID 15066970) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
PubChem CID15066970
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one
SMILESCc1c(C)c2cc(Cl)c(OCc3ccccn3)cc2oc1=O
InChIInChI=1S/C17H14ClNO3/c1-10-11(2)17(20)22-15-8-16(14(18)7-13(10)15)21-9-12-5-3-4-6-19-12/h3-8H,9H2,1-2H3
InChIKeyPTPALUPDUOFJHE-UHFFFAOYSA-N
XLogP4.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.04
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 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The IUPAC name of 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one (CID 15066970) is 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one.
What is the SMILES notation for 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The canonical SMILES for 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one is Cc1c(C)c2cc(Cl)c(OCc3ccccn3)cc2oc1=O.
What is the InChIKey of 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
The InChIKey is PTPALUPDUOFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-11(2)17(20)22-15-8-16(14(18)7-13(10)15)21-9-12-5-3-4-6-19-12/h3-8H,9H2,1-2H3.
What are the key properties of 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one?
6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one has a molecular weight of 315.76 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dimethyl-7-(pyridin-2-ylmethoxy)chromen-2-one is sourced from PubChem (CID 15066970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).