2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione

C47H34N2O6 — CID 19894489

IUPAC2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione
SMILESC=CCc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(Oc6ccccc6CC=C)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C47H34N2O6/c1-3-9-32-11-5-7-13-42(32)54-36-23-25-38-40(28-36)46(52)48(44(38)50)34-19-15-30(16-20-34)27-31-17-21-35(22-18-31)49-45(51)39-26-24-37(29-41(39)47(49)53)55-43-14-8-6-12-33(43)10-4-2/h3-8,11-26,28-29H,1-2,9-10,27H2
InChIKeyBPSRNGGGWURUQI-UHFFFAOYSA-N
MW722.80 g/mol
LogP9.92
Rot. Bonds12

About 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione

2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione (PubChem CID 19894489) has the molecular formula C47H34N2O6 and a molecular weight of 722.80 g/mol. Its IUPAC name is 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione
PubChem CID19894489
Molecular FormulaC47H34N2O6
Molecular Weight722.80 g/mol
Exact Mass722.24
IUPAC Name2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione
SMILESC=CCc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(Oc6ccccc6CC=C)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C47H34N2O6/c1-3-9-32-11-5-7-13-42(32)54-36-23-25-38-40(28-36)46(52)48(44(38)50)34-19-15-30(16-20-34)27-31-17-21-35(22-18-31)49-45(51)39-26-24-37(29-41(39)47(49)53)55-43-14-8-6-12-33(43)10-4-2/h3-8,11-26,28-29H,1-2,9-10,27H2
InChIKeyBPSRNGGGWURUQI-UHFFFAOYSA-N
XLogP9.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)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-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione (CID 19894489) is 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione is C=CCc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(Oc6ccccc6CC=C)cc5C4=O)cc3)cc1)C2=O.
What is the InChIKey of 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The InChIKey is BPSRNGGGWURUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O6/c1-3-9-32-11-5-7-13-42(32)54-36-23-25-38-40(28-36)46(52)48(44(38)50)34-19-15-30(16-20-34)27-31-17-21-35(22-18-31)49-45(51)39-26-24-37(29-41(39)47(49)53)55-43-14-8-6-12-33(43)10-4-2/h3-8,11-26,28-29H,1-2,9-10,27H2.
What are the key properties of 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione has a molecular weight of 722.80 g/mol, XLogP of 9.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1,3-dioxo-5-(2-prop-2-enylphenoxy)isoindol-2-yl]phenyl]methyl]phenyl]-5-(2-prop-2-enylphenoxy)isoindole-1,3-dione is sourced from PubChem (CID 19894489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).