7-ethoxy-8-propanoylchromen-2-one

C14H14O4 — CID 52949288

IUPAC7-ethoxy-8-propanoylchromen-2-one
SMILESCCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIInChI=1S/C14H14O4/c1-3-10(15)13-11(17-4-2)7-5-9-6-8-12(16)18-14(9)13/h5-8H,3-4H2,1-2H3
InChIKeyLJTVZULEIDSNAK-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.78
Rot. Bonds4

About 7-ethoxy-8-propanoylchromen-2-one

7-ethoxy-8-propanoylchromen-2-one (PubChem CID 52949288) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 7-ethoxy-8-propanoylchromen-2-one.

Molecular Properties

Compound Name7-ethoxy-8-propanoylchromen-2-one
PubChem CID52949288
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name7-ethoxy-8-propanoylchromen-2-one
SMILESCCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIInChI=1S/C14H14O4/c1-3-10(15)13-11(17-4-2)7-5-9-6-8-12(16)18-14(9)13/h5-8H,3-4H2,1-2H3
InChIKeyLJTVZULEIDSNAK-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 7-ethoxy-8-propanoylchromen-2-one?
The IUPAC name of 7-ethoxy-8-propanoylchromen-2-one (CID 52949288) is 7-ethoxy-8-propanoylchromen-2-one.
What is the SMILES notation for 7-ethoxy-8-propanoylchromen-2-one?
The canonical SMILES for 7-ethoxy-8-propanoylchromen-2-one is CCOc1ccc2ccc(=O)oc2c1C(=O)CC.
What is the InChIKey of 7-ethoxy-8-propanoylchromen-2-one?
The InChIKey is LJTVZULEIDSNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-10(15)13-11(17-4-2)7-5-9-6-8-12(16)18-14(9)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 7-ethoxy-8-propanoylchromen-2-one?
7-ethoxy-8-propanoylchromen-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 7-ethoxy-8-propanoylchromen-2-one is sourced from PubChem (CID 52949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).