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

C18H18O5 — CID 2859378

IUPAC6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3
InChIKeyYSLHFTHLNLJRBX-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.90
Rot. Bonds4

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

6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one (PubChem CID 2859378) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one
PubChem CID2859378
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3
InChIKeyYSLHFTHLNLJRBX-UHFFFAOYSA-N
XLogP2.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one (CID 2859378) is 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one is COc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one?
The InChIKey is YSLHFTHLNLJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one?
6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one has a molecular weight of 314.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 2859378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).