7-methoxy-8-propanoylchromen-2-one

C13H12O4 — CID 52950111

IUPAC7-methoxy-8-propanoylchromen-2-one
SMILESCCC(=O)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C13H12O4/c1-3-9(14)12-10(16-2)6-4-8-5-7-11(15)17-13(8)12/h4-7H,3H2,1-2H3
InChIKeyXQJPTVQKFUWDCL-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.39
Rot. Bonds3

About 7-methoxy-8-propanoylchromen-2-one

7-methoxy-8-propanoylchromen-2-one (PubChem CID 52950111) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 7-methoxy-8-propanoylchromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-propanoylchromen-2-one
PubChem CID52950111
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name7-methoxy-8-propanoylchromen-2-one
SMILESCCC(=O)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C13H12O4/c1-3-9(14)12-10(16-2)6-4-8-5-7-11(15)17-13(8)12/h4-7H,3H2,1-2H3
InChIKeyXQJPTVQKFUWDCL-UHFFFAOYSA-N
XLogP2.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.39
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 7-methoxy-8-propanoylchromen-2-one?
The IUPAC name of 7-methoxy-8-propanoylchromen-2-one (CID 52950111) is 7-methoxy-8-propanoylchromen-2-one.
What is the SMILES notation for 7-methoxy-8-propanoylchromen-2-one?
The canonical SMILES for 7-methoxy-8-propanoylchromen-2-one is CCC(=O)c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of 7-methoxy-8-propanoylchromen-2-one?
The InChIKey is XQJPTVQKFUWDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-9(14)12-10(16-2)6-4-8-5-7-11(15)17-13(8)12/h4-7H,3H2,1-2H3.
What are the key properties of 7-methoxy-8-propanoylchromen-2-one?
7-methoxy-8-propanoylchromen-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-propanoylchromen-2-one is sourced from PubChem (CID 52950111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).