10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

C21H15FO3 — CID 707751

IUPAC10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc(F)cc4)c3cc2c2c1CCCC2
InChIInChI=1S/C21H15FO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2
InChIKeyCNDBAHOVONZEBJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP5.22
Rot. Bonds1

About 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 707751) has the molecular formula C21H15FO3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID707751
Molecular FormulaC21H15FO3
Molecular Weight334.35 g/mol
Exact Mass334.10
IUPAC Name10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc(F)cc4)c3cc2c2c1CCCC2
InChIInChI=1S/C21H15FO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2
InChIKeyCNDBAHOVONZEBJ-UHFFFAOYSA-N
XLogP5.22
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 55.22
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 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (CID 707751) is 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is O=c1oc2cc3occ(-c4ccc(F)cc4)c3cc2c2c1CCCC2.
What is the InChIKey of 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is CNDBAHOVONZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2.
What are the key properties of 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 334.35 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 707751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).