10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

C23H19FO4 — CID 3708045

IUPAC10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCOc1ccc(-c2coc3c(C)c4oc(=O)c5c(c4cc23)CCCC5)cc1F
InChIInChI=1S/C23H19FO4/c1-12-21-17(18(11-27-21)13-7-8-20(26-2)19(24)9-13)10-16-14-5-3-4-6-15(14)23(25)28-22(12)16/h7-11H,3-6H2,1-2H3
InChIKeyYGNTWLGKFMUUNV-UHFFFAOYSA-N
MW378.40 g/mol
LogP5.54
Rot. Bonds2

About 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 3708045) has the molecular formula C23H19FO4 and a molecular weight of 378.40 g/mol. Its IUPAC name is 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID3708045
Molecular FormulaC23H19FO4
Molecular Weight378.40 g/mol
Exact Mass378.13
IUPAC Name10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCOc1ccc(-c2coc3c(C)c4oc(=O)c5c(c4cc23)CCCC5)cc1F
InChIInChI=1S/C23H19FO4/c1-12-21-17(18(11-27-21)13-7-8-20(26-2)19(24)9-13)10-16-14-5-3-4-6-15(14)23(25)28-22(12)16/h7-11H,3-6H2,1-2H3
InChIKeyYGNTWLGKFMUUNV-UHFFFAOYSA-N
XLogP5.54
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 55.54
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 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (CID 3708045) is 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is COc1ccc(-c2coc3c(C)c4oc(=O)c5c(c4cc23)CCCC5)cc1F.
What is the InChIKey of 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is YGNTWLGKFMUUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO4/c1-12-21-17(18(11-27-21)13-7-8-20(26-2)19(24)9-13)10-16-14-5-3-4-6-15(14)23(25)28-22(12)16/h7-11H,3-6H2,1-2H3.
What are the key properties of 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 378.40 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 3708045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).