[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate

C41H30N2O10 — CID 59509836

IUPAC[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=C(C)C(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(=O)C(=C)C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C41H30N2O10/c1-21(2)33(44)42-35(46)29-17-7-23(19-31(29)37(42)48)39(50)52-27-13-9-25(10-14-27)41(5,6)26-11-15-28(16-12-26)53-40(51)24-8-18-30-32(20-24)38(49)43(36(30)47)34(45)22(3)4/h7-20H,1,3H2,2,4-6H3
InChIKeyGPVVKWBDDZJOAM-UHFFFAOYSA-N
MW710.69 g/mol
LogP5.85
Rot. Bonds8

About [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate

[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 59509836) has the molecular formula C41H30N2O10 and a molecular weight of 710.69 g/mol. Its IUPAC name is [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID59509836
Molecular FormulaC41H30N2O10
Molecular Weight710.69 g/mol
Exact Mass710.19
IUPAC Name[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=C(C)C(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(=O)C(=C)C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C41H30N2O10/c1-21(2)33(44)42-35(46)29-17-7-23(19-31(29)37(42)48)39(50)52-27-13-9-25(10-14-27)41(5,6)26-11-15-28(16-12-26)53-40(51)24-8-18-30-32(20-24)38(49)43(36(30)47)34(45)22(3)4/h7-20H,1,3H2,2,4-6H3
InChIKeyGPVVKWBDDZJOAM-UHFFFAOYSA-N
XLogP5.85
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate (CID 59509836) is [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate is C=C(C)C(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(=O)C(=C)C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GPVVKWBDDZJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2O10/c1-21(2)33(44)42-35(46)29-17-7-23(19-31(29)37(42)48)39(50)52-27-13-9-25(10-14-27)41(5,6)26-11-15-28(16-12-26)53-40(51)24-8-18-30-32(20-24)38(49)43(36(30)47)34(45)22(3)4/h7-20H,1,3H2,2,4-6H3.
What are the key properties of [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?
[4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 710.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]propan-2-yl]phenyl] 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 59509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).