9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one

C22H14O3 — CID 707799

IUPAC9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCc1oc2cc3oc(=O)c4ccccc4c3cc2c1-c1ccccc1
InChIInChI=1S/C22H14O3/c1-13-21(14-7-3-2-4-8-14)18-11-17-15-9-5-6-10-16(15)22(23)25-19(17)12-20(18)24-13/h2-12H,1H3
InChIKeyVCUWHHYURADFBM-UHFFFAOYSA-N
MW326.35 g/mol
LogP5.67
Rot. Bonds1

About 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one

9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 707799) has the molecular formula C22H14O3 and a molecular weight of 326.35 g/mol. Its IUPAC name is 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID707799
Molecular FormulaC22H14O3
Molecular Weight326.35 g/mol
Exact Mass326.09
IUPAC Name9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCc1oc2cc3oc(=O)c4ccccc4c3cc2c1-c1ccccc1
InChIInChI=1S/C22H14O3/c1-13-21(14-7-3-2-4-8-14)18-11-17-15-9-5-6-10-16(15)22(23)25-19(17)12-20(18)24-13/h2-12H,1H3
InChIKeyVCUWHHYURADFBM-UHFFFAOYSA-N
XLogP5.67
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one (CID 707799) is 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one is Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1-c1ccccc1.
What is the InChIKey of 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is VCUWHHYURADFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O3/c1-13-21(14-7-3-2-4-8-14)18-11-17-15-9-5-6-10-16(15)22(23)25-19(17)12-20(18)24-13/h2-12H,1H3.
What are the key properties of 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one?
9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 326.35 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 707799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).