3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one

C23H20O3 — CID 707762

IUPAC3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C23H20O3/c1-14-17-12-19-16-9-5-6-10-20(16)25-22(19)13-21(17)26-23(24)18(14)11-15-7-3-2-4-8-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3
InChIKeyLHRIPWXZPGTKHS-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.32
Rot. Bonds2

About 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one

3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one (PubChem CID 707762) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one.

Molecular Properties

Compound Name3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
PubChem CID707762
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C23H20O3/c1-14-17-12-19-16-9-5-6-10-20(16)25-22(19)13-21(17)26-23(24)18(14)11-15-7-3-2-4-8-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3
InChIKeyLHRIPWXZPGTKHS-UHFFFAOYSA-N
XLogP5.32
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The IUPAC name of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one (CID 707762) is 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one.
What is the SMILES notation for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The canonical SMILES for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The InChIKey is LHRIPWXZPGTKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-14-17-12-19-16-9-5-6-10-20(16)25-22(19)13-21(17)26-23(24)18(14)11-15-7-3-2-4-8-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3.
What are the key properties of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one has a molecular weight of 344.41 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one is sourced from PubChem (CID 707762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).