1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one

C17H15FO4 — CID 3510619

IUPAC1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1F)OC(=O)C2
InChIInChI=1S/C17H15FO4/c1-20-14-7-10-8-16(19)22-17(12(10)9-15(14)21-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3
InChIKeyAOTMKPMQISHXAF-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.03
Rot. Bonds3

About 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one

1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (PubChem CID 3510619) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
PubChem CID3510619
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1F)OC(=O)C2
InChIInChI=1S/C17H15FO4/c1-20-14-7-10-8-16(19)22-17(12(10)9-15(14)21-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3
InChIKeyAOTMKPMQISHXAF-UHFFFAOYSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The IUPAC name of 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (CID 3510619) is 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The canonical SMILES for 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is COc1cc2c(cc1OC)C(c1ccccc1F)OC(=O)C2.
What is the InChIKey of 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The InChIKey is AOTMKPMQISHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c1-20-14-7-10-8-16(19)22-17(12(10)9-15(14)21-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one has a molecular weight of 302.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 3510619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).