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

C19H20O5 — CID 2858863

IUPAC1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H20O5/c1-4-23-14-7-5-12(6-8-14)19-15-11-17(22-3)16(21-2)9-13(15)10-18(20)24-19/h5-9,11,19H,4,10H2,1-3H3
InChIKeyCZUSITGSPZVFAI-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.29
Rot. Bonds5

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

1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (PubChem CID 2858863) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
PubChem CID2858863
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H20O5/c1-4-23-14-7-5-12(6-8-14)19-15-11-17(22-3)16(21-2)9-13(15)10-18(20)24-19/h5-9,11,19H,4,10H2,1-3H3
InChIKeyCZUSITGSPZVFAI-UHFFFAOYSA-N
XLogP3.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (CID 2858863) is 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is CCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The InChIKey is CZUSITGSPZVFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-4-23-14-7-5-12(6-8-14)19-15-11-17(22-3)16(21-2)9-13(15)10-18(20)24-19/h5-9,11,19H,4,10H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one has a molecular weight of 328.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 2858863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).