[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate

C35H35N3O10 — CID 170453172

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate (PubChem CID 170453172) has the molecular formula C35H35N3O10 and a molecular weight of 657.68 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
• PubChem CID: 170453172
• Molecular Formula: C35H35N3O10
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.23
• IUPAC Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
• InChI: InChI=1S/C35H35N3O10/c1-44-25-14-12-20(10-11-21-18-27(45-2)32(47-4)28(19-21)46-3)17-26(25)48-30(40)9-6-16-37-29(39)15-13-24(34(37)42)38-33(41)22-7-5-8-23(36)31(22)35(38)43/h5,7-8,10-12,14,17-19,24H,6,9,13,15-16,36H2,1-4H3/b11-10-
• InChIKey: GIQODPMFMFJXTJ-KHPPLWFESA-N
• XLogP: 3.97
• TPSA: 164.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate?

The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate (CID 170453172) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate.

What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate?

The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O.

What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate?

The InChIKey is GIQODPMFMFJXTJ-KHPPLWFESA-N. The full InChI is InChI=1S/C35H35N3O10/c1-44-25-14-12-20(10-11-21-18-27(45-2)32(47-4)28(19-21)46-3)17-26(25)48-30(40)9-6-16-37-29(39)15-13-24(34(37)42)38-33(41)22-7-5-8-23(36)31(22)35(38)43/h5,7-8,10-12,14,17-19,24H,6,9,13,15-16,36H2,1-4H3/b11-10-.

What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate?

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate has a molecular weight of 657.68 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate is sourced from PubChem (CID 170453172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).