3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one

C19H20O6 — CID 166045018

IUPAC3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one
SMILESCOc1c(OCCc2ccccc2)cc2c(c1OC)CC(O)OC2=O
InChIInChI=1S/C19H20O6/c1-22-17-13-11-16(20)25-19(21)14(13)10-15(18(17)23-2)24-9-8-12-6-4-3-5-7-12/h3-7,10,16,20H,8-9,11H2,1-2H3
InChIKeyUQOOZCNIZTZQDJ-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.36
Rot. Bonds6

About 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one

3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one (PubChem CID 166045018) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one
PubChem CID166045018
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one
SMILESCOc1c(OCCc2ccccc2)cc2c(c1OC)CC(O)OC2=O
InChIInChI=1S/C19H20O6/c1-22-17-13-11-16(20)25-19(21)14(13)10-15(18(17)23-2)24-9-8-12-6-4-3-5-7-12/h3-7,10,16,20H,8-9,11H2,1-2H3
InChIKeyUQOOZCNIZTZQDJ-UHFFFAOYSA-N
XLogP2.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one (CID 166045018) is 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one is COc1c(OCCc2ccccc2)cc2c(c1OC)CC(O)OC2=O.
What is the InChIKey of 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one?
The InChIKey is UQOOZCNIZTZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-22-17-13-11-16(20)25-19(21)14(13)10-15(18(17)23-2)24-9-8-12-6-4-3-5-7-12/h3-7,10,16,20H,8-9,11H2,1-2H3.
What are the key properties of 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one?
3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one has a molecular weight of 344.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 166045018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).