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

C43H44N2O9 — CID 70363596

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

2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione (PubChem CID 70363596) has the molecular formula C43H44N2O9 and a molecular weight of 732.83 g/mol. Its IUPAC name is 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
• PubChem CID: 70363596
• Molecular Formula: C43H44N2O9
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.30
• IUPAC Name: 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
• SMILES: COc1ccc(CC(C)C[C@@H](C(=O)[C@H](CC(C)Cc2ccc(OC)c(OC)c2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1OC
• InChI: InChI=1S/C43H44N2O9/c1-25(19-27-15-17-35(51-3)37(23-27)53-5)21-33(44-40(47)29-11-7-8-12-30(29)41(44)48)39(46)34(45-42(49)31-13-9-10-14-32(31)43(45)50)22-26(2)20-28-16-18-36(52-4)38(24-28)54-6/h7-18,23-26,33-34H,19-22H2,1-6H3/t25?,26?,33-,34-/m0/s1
• InChIKey: NJOZLGWYPUECEQ-GOIVSYHGSA-N
• XLogP: 6.46
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione (CID 70363596) is 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione is COc1ccc(CC(C)C[C@@H](C(=O)[C@H](CC(C)Cc2ccc(OC)c(OC)c2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1OC.

What is the InChIKey of 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?

The InChIKey is NJOZLGWYPUECEQ-GOIVSYHGSA-N. The full InChI is InChI=1S/C43H44N2O9/c1-25(19-27-15-17-35(51-3)37(23-27)53-5)21-33(44-40(47)29-11-7-8-12-30(29)41(44)48)39(46)34(45-42(49)31-13-9-10-14-32(31)43(45)50)22-26(2)20-28-16-18-36(52-4)38(24-28)54-6/h7-18,23-26,33-34H,19-22H2,1-6H3/t25?,26?,33-,34-/m0/s1.

What are the key properties of 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione?

2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione has a molecular weight of 732.83 g/mol, XLogP of 6.46, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).