7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one

C23H23NO6 — CID 4550667

IUPAC7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one
SMILESCOc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3=O
InChIInChI=1S/C23H23NO6/c1-26-17-7-12-6-15(13-8-19(28-3)22(30-5)20(9-13)29-4)21-16(11-24-23(21)25)14(12)10-18(17)27-2/h6-10H,11H2,1-5H3,(H,24,25)
InChIKeyLXPGOZAAMPJFEA-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.79
Rot. Bonds6

About 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one

7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one (PubChem CID 4550667) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one.

Molecular Properties

Compound Name7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one
PubChem CID4550667
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one
SMILESCOc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3=O
InChIInChI=1S/C23H23NO6/c1-26-17-7-12-6-15(13-8-19(28-3)22(30-5)20(9-13)29-4)21-16(11-24-23(21)25)14(12)10-18(17)27-2/h6-10H,11H2,1-5H3,(H,24,25)
InChIKeyLXPGOZAAMPJFEA-UHFFFAOYSA-N
XLogP3.79
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one?
The IUPAC name of 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one (CID 4550667) is 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one.
What is the SMILES notation for 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one?
The canonical SMILES for 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one is COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3=O.
What is the InChIKey of 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one?
The InChIKey is LXPGOZAAMPJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-26-17-7-12-6-15(13-8-19(28-3)22(30-5)20(9-13)29-4)21-16(11-24-23(21)25)14(12)10-18(17)27-2/h6-10H,11H2,1-5H3,(H,24,25).
What are the key properties of 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one?
7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one has a molecular weight of 409.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one is sourced from PubChem (CID 4550667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).