2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

C22H17ClO4 — CID 989994

IUPAC2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCc1c(C(=O)c2ccc(Cl)cc2)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C22H17ClO4/c1-4-15-17-10-16-11(2)9-18(24)26-20(16)12(3)21(17)27-22(15)19(25)13-5-7-14(23)8-6-13/h5-10H,4H2,1-3H3
InChIKeyHYBNDUXUKUOOOR-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.60
Rot. Bonds3

About 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 989994) has the molecular formula C22H17ClO4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
PubChem CID989994
Molecular FormulaC22H17ClO4
Molecular Weight380.83 g/mol
Exact Mass380.08
IUPAC Name2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCc1c(C(=O)c2ccc(Cl)cc2)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C22H17ClO4/c1-4-15-17-10-16-11(2)9-18(24)26-20(16)12(3)21(17)27-22(15)19(25)13-5-7-14(23)8-6-13/h5-10H,4H2,1-3H3
InChIKeyHYBNDUXUKUOOOR-UHFFFAOYSA-N
XLogP5.60
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.60
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-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one (CID 989994) is 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one is CCc1c(C(=O)c2ccc(Cl)cc2)oc2c(C)c3oc(=O)cc(C)c3cc12.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is HYBNDUXUKUOOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4/c1-4-15-17-10-16-11(2)9-18(24)26-20(16)12(3)21(17)27-22(15)19(25)13-5-7-14(23)8-6-13/h5-10H,4H2,1-3H3.
What are the key properties of 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 380.83 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).