2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

C22H18O4 — CID 631400

IUPAC2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCc1c(C(=O)c2ccccc2)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C22H18O4/c1-4-15-17-11-16-12(2)10-18(23)25-20(16)13(3)21(17)26-22(15)19(24)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
InChIKeyQMHHVLQQDUYWIG-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.95
Rot. Bonds3

About 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 631400) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
PubChem CID631400
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCc1c(C(=O)c2ccccc2)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C22H18O4/c1-4-15-17-11-16-12(2)10-18(23)25-20(16)13(3)21(17)26-22(15)19(24)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
InChIKeyQMHHVLQQDUYWIG-UHFFFAOYSA-N
XLogP4.95
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.95
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 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one (CID 631400) is 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one is CCc1c(C(=O)c2ccccc2)oc2c(C)c3oc(=O)cc(C)c3cc12.
What is the InChIKey of 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is QMHHVLQQDUYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-4-15-17-11-16-12(2)10-18(23)25-20(16)13(3)21(17)26-22(15)19(24)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3.
What are the key properties of 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 346.38 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 631400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).