6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one

C20H22O5 — CID 2948734

IUPAC6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2
InChIInChI=1S/C20H22O5/c1-4-23-17-10-13-11-19(21)25-20(15(13)12-18(17)24-5-2)14-8-6-7-9-16(14)22-3/h6-10,12,20H,4-5,11H2,1-3H3
InChIKeyTVCJJESLKFUKOR-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.68
Rot. Bonds6

About 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one

6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one (PubChem CID 2948734) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
PubChem CID2948734
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2
InChIInChI=1S/C20H22O5/c1-4-23-17-10-13-11-19(21)25-20(15(13)12-18(17)24-5-2)14-8-6-7-9-16(14)22-3/h6-10,12,20H,4-5,11H2,1-3H3
InChIKeyTVCJJESLKFUKOR-UHFFFAOYSA-N
XLogP3.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one (CID 2948734) is 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one is CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2.
What is the InChIKey of 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The InChIKey is TVCJJESLKFUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-23-17-10-13-11-19(21)25-20(15(13)12-18(17)24-5-2)14-8-6-7-9-16(14)22-3/h6-10,12,20H,4-5,11H2,1-3H3.
What are the key properties of 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one?
6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one has a molecular weight of 342.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 2948734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).