2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione

C47H52N2O9 — CID 70363646

IUPAC2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(CC(C)CC(C(=O)C(CC(C)Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C47H52N2O9/c1-7-55-33-19-21-41(57-9-3)31(27-33)23-29(5)25-39(48-44(51)35-15-11-12-16-36(35)45(48)52)43(50)40(49-46(53)37-17-13-14-18-38(37)47(49)54)26-30(6)24-32-28-34(56-8-2)20-22-42(32)58-10-4/h11-22,27-30,39-40H,7-10,23-26H2,1-6H3
InChIKeyDEVWVIACHLCXQX-UHFFFAOYSA-N
MW788.94 g/mol
LogP8.02
Rot. Bonds20

About 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione

2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione (PubChem CID 70363646) has the molecular formula C47H52N2O9 and a molecular weight of 788.94 g/mol. Its IUPAC name is 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
PubChem CID70363646
Molecular FormulaC47H52N2O9
Molecular Weight788.94 g/mol
Exact Mass788.37
IUPAC Name2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(CC(C)CC(C(=O)C(CC(C)Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C47H52N2O9/c1-7-55-33-19-21-41(57-9-3)31(27-33)23-29(5)25-39(48-44(51)35-15-11-12-16-36(35)45(48)52)43(50)40(49-46(53)37-17-13-14-18-38(37)47(49)54)26-30(6)24-32-28-34(56-8-2)20-22-42(32)58-10-4/h11-22,27-30,39-40H,7-10,23-26H2,1-6H3
InChIKeyDEVWVIACHLCXQX-UHFFFAOYSA-N
XLogP8.02
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione (CID 70363646) is 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione is CCOc1ccc(OCC)c(CC(C)CC(C(=O)C(CC(C)Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?
The InChIKey is DEVWVIACHLCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2O9/c1-7-55-33-19-21-41(57-9-3)31(27-33)23-29(5)25-39(48-44(51)35-15-11-12-16-36(35)45(48)52)43(50)40(49-46(53)37-17-13-14-18-38(37)47(49)54)26-30(6)24-32-28-34(56-8-2)20-22-42(32)58-10-4/h11-22,27-30,39-40H,7-10,23-26H2,1-6H3.
What are the key properties of 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?
2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione has a molecular weight of 788.94 g/mol, XLogP of 8.02, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,9-bis(2,5-diethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).