methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate

C38H24N2O8 — CID 54466411

IUPACmethyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(c5ccc(C(=O)OC)cc5)C6=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C38H24N2O8/c1-47-37(45)23-7-13-27(14-8-23)39-33(41)29-17-11-25(19-31(29)35(39)43)21-3-5-22(6-4-21)26-12-18-30-32(20-26)36(44)40(34(30)42)28-15-9-24(10-16-28)38(46)48-2/h3-20H,1-2H3
InChIKeyXFEHZJSMTRKAQO-UHFFFAOYSA-N
MW636.62 g/mol
LogP6.20
Rot. Bonds6

About methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 54466411) has the molecular formula C38H24N2O8 and a molecular weight of 636.62 g/mol. Its IUPAC name is methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID54466411
Molecular FormulaC38H24N2O8
Molecular Weight636.62 g/mol
Exact Mass636.15
IUPAC Namemethyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(c5ccc(C(=O)OC)cc5)C6=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C38H24N2O8/c1-47-37(45)23-7-13-27(14-8-23)39-33(41)29-17-11-25(19-31(29)35(39)43)21-3-5-22(6-4-21)26-12-18-30-32(20-26)36(44)40(34(30)42)28-15-9-24(10-16-28)38(46)48-2/h3-20H,1-2H3
InChIKeyXFEHZJSMTRKAQO-UHFFFAOYSA-N
XLogP6.20
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 54466411) is methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(c5ccc(C(=O)OC)cc5)C6=O)cc4)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is XFEHZJSMTRKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O8/c1-47-37(45)23-7-13-27(14-8-23)39-33(41)29-17-11-25(19-31(29)35(39)43)21-3-5-22(6-4-21)26-12-18-30-32(20-26)36(44)40(34(30)42)28-15-9-24(10-16-28)38(46)48-2/h3-20H,1-2H3.
What are the key properties of methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 636.62 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindol-5-yl]phenyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 54466411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).