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

C35H35N3O10 — CID 172872833

IUPAC[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=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)9-6-16-36-23-8-5-7-22-31(23)35(43)38(34(22)42)24-13-15-29(39)37-33(24)41/h5,7-8,10-12,14,17-19,24,36H,6,9,13,15-16H2,1-4H3,(H,37,39,41)/b11-10-
InChIKeyKHYSHWVHYFNXOC-KHPPLWFESA-N
MW657.68 g/mol
LogP4.09
Rot. Bonds13

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

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate (PubChem CID 172872833) 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate
PubChem CID172872833
Molecular FormulaC35H35N3O10
Molecular Weight657.68 g/mol
Exact Mass657.23
IUPAC Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=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)9-6-16-36-23-8-5-7-22-31(23)35(43)38(34(22)42)24-13-15-29(39)37-33(24)41/h5,7-8,10-12,14,17-19,24,36H,6,9,13,15-16H2,1-4H3,(H,37,39,41)/b11-10-
InChIKeyKHYSHWVHYFNXOC-KHPPLWFESA-N
XLogP4.09
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate?
The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate (CID 172872833) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate?
The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate?
The InChIKey is KHYSHWVHYFNXOC-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)9-6-16-36-23-8-5-7-22-31(23)35(43)38(34(22)42)24-13-15-29(39)37-33(24)41/h5,7-8,10-12,14,17-19,24,36H,6,9,13,15-16H2,1-4H3,(H,37,39,41)/b11-10-.
What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate?
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate has a molecular weight of 657.68 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoate is sourced from PubChem (CID 172872833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).