2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C51H42N2O6 — CID 71248055

IUPAC2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCCC(CC)(c1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2C1=O
InChIInChI=1S/C51H42N2O6/c1-6-51(7-2,37-14-11-15-38(31-37)52-46(54)42-28-18-34(30-44(42)47(52)55)17-16-33-12-9-8-10-13-33)53-48(56)43-29-27-41(32-45(43)49(53)57)59-40-25-21-36(22-26-40)50(3,4)35-19-23-39(58-5)24-20-35/h8-15,18-32H,6-7H2,1-5H3
InChIKeyKDZOPKLDWWFDBQ-UHFFFAOYSA-N
MW778.91 g/mol
LogP10.33
Rot. Bonds10

About 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 71248055) has the molecular formula C51H42N2O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID71248055
Molecular FormulaC51H42N2O6
Molecular Weight778.91 g/mol
Exact Mass778.30
IUPAC Name2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCCC(CC)(c1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2C1=O
InChIInChI=1S/C51H42N2O6/c1-6-51(7-2,37-14-11-15-38(31-37)52-46(54)42-28-18-34(30-44(42)47(52)55)17-16-33-12-9-8-10-13-33)53-48(56)43-29-27-41(32-45(43)49(53)57)59-40-25-21-36(22-26-40)50(3,4)35-19-23-39(58-5)24-20-35/h8-15,18-32H,6-7H2,1-5H3
InChIKeyKDZOPKLDWWFDBQ-UHFFFAOYSA-N
XLogP10.33
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione 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 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 71248055) is 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is CCC(CC)(c1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2C1=O.
What is the InChIKey of 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is KDZOPKLDWWFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2O6/c1-6-51(7-2,37-14-11-15-38(31-37)52-46(54)42-28-18-34(30-44(42)47(52)55)17-16-33-12-9-8-10-13-33)53-48(56)43-29-27-41(32-45(43)49(53)57)59-40-25-21-36(22-26-40)50(3,4)35-19-23-39(58-5)24-20-35/h8-15,18-32H,6-7H2,1-5H3.
What are the key properties of 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 778.91 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 71248055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).