8-acetyl-7-propoxychromen-2-one

C14H14O4 — CID 52946829

IUPAC8-acetyl-7-propoxychromen-2-one
SMILESCCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C14H14O4/c1-3-8-17-11-6-4-10-5-7-12(16)18-14(10)13(11)9(2)15/h4-7H,3,8H2,1-2H3
InChIKeyXDGJEUMPGBUXDY-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.78
Rot. Bonds4

About 8-acetyl-7-propoxychromen-2-one

8-acetyl-7-propoxychromen-2-one (PubChem CID 52946829) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 8-acetyl-7-propoxychromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-propoxychromen-2-one
PubChem CID52946829
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name8-acetyl-7-propoxychromen-2-one
SMILESCCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C14H14O4/c1-3-8-17-11-6-4-10-5-7-12(16)18-14(10)13(11)9(2)15/h4-7H,3,8H2,1-2H3
InChIKeyXDGJEUMPGBUXDY-UHFFFAOYSA-N
XLogP2.78
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.78
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 8-acetyl-7-propoxychromen-2-one?
The IUPAC name of 8-acetyl-7-propoxychromen-2-one (CID 52946829) is 8-acetyl-7-propoxychromen-2-one.
What is the SMILES notation for 8-acetyl-7-propoxychromen-2-one?
The canonical SMILES for 8-acetyl-7-propoxychromen-2-one is CCCOc1ccc2ccc(=O)oc2c1C(C)=O.
What is the InChIKey of 8-acetyl-7-propoxychromen-2-one?
The InChIKey is XDGJEUMPGBUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-8-17-11-6-4-10-5-7-12(16)18-14(10)13(11)9(2)15/h4-7H,3,8H2,1-2H3.
What are the key properties of 8-acetyl-7-propoxychromen-2-one?
8-acetyl-7-propoxychromen-2-one has a molecular weight of 246.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-propoxychromen-2-one is sourced from PubChem (CID 52946829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).