2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione

C41H40N2O9 — CID 70363618

IUPAC2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(C[C@@H](C(=O)[C@H](Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C41H40N2O9/c1-5-49-27-17-19-35(51-7-3)25(21-27)23-33(42-38(45)29-13-9-10-14-30(29)39(42)46)37(44)34(43-40(47)31-15-11-12-16-32(31)41(43)48)24-26-22-28(50-6-2)18-20-36(26)52-8-4/h9-22,33-34H,5-8,23-24H2,1-4H3/t33-,34-/m0/s1
InChIKeyFOUFQUXIQJCWTA-HEVIKAOCSA-N
MW704.78 g/mol
LogP5.97
Rot. Bonds16

About 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione

2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 70363618) has the molecular formula C41H40N2O9 and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID70363618
Molecular FormulaC41H40N2O9
Molecular Weight704.78 g/mol
Exact Mass704.27
IUPAC Name2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(C[C@@H](C(=O)[C@H](Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C41H40N2O9/c1-5-49-27-17-19-35(51-7-3)25(21-27)23-33(42-38(45)29-13-9-10-14-30(29)39(42)46)37(44)34(43-40(47)31-15-11-12-16-32(31)41(43)48)24-26-22-28(50-6-2)18-20-36(26)52-8-4/h9-22,33-34H,5-8,23-24H2,1-4H3/t33-,34-/m0/s1
InChIKeyFOUFQUXIQJCWTA-HEVIKAOCSA-N
XLogP5.97
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 55.97
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-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione (CID 70363618) is 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione is CCOc1ccc(OCC)c(C[C@@H](C(=O)[C@H](Cc2cc(OCC)ccc2OCC)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is FOUFQUXIQJCWTA-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H40N2O9/c1-5-49-27-17-19-35(51-7-3)25(21-27)23-33(42-38(45)29-13-9-10-14-30(29)39(42)46)37(44)34(43-40(47)31-15-11-12-16-32(31)41(43)48)24-26-22-28(50-6-2)18-20-36(26)52-8-4/h9-22,33-34H,5-8,23-24H2,1-4H3/t33-,34-/m0/s1.
What are the key properties of 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 704.78 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1,5-bis(2,5-diethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).