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

C37H26N2O10 — CID 59509859

IUPAC[4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(C)=O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C37H26N2O10/c1-19(40)38-31(42)27-15-5-21(17-29(27)33(38)44)35(46)48-25-11-7-23(8-12-25)37(3,4)24-9-13-26(14-10-24)49-36(47)22-6-16-28-30(18-22)34(45)39(20(2)41)32(28)43/h5-18H,1-4H3
InChIKeyZXBHUSWHXJCZJD-UHFFFAOYSA-N
MW658.62 g/mol
LogP4.74
Rot. Bonds6

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

[4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 59509859) has the molecular formula C37H26N2O10 and a molecular weight of 658.62 g/mol. Its IUPAC name is [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID59509859
Molecular FormulaC37H26N2O10
Molecular Weight658.62 g/mol
Exact Mass658.16
IUPAC Name[4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(C)=O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C37H26N2O10/c1-19(40)38-31(42)27-15-5-21(17-29(27)33(38)44)35(46)48-25-11-7-23(8-12-25)37(3,4)24-9-13-26(14-10-24)49-36(47)22-6-16-28-30(18-22)34(45)39(20(2)41)32(28)43/h5-18H,1-4H3
InChIKeyZXBHUSWHXJCZJD-UHFFFAOYSA-N
XLogP4.74
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.62
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate (CID 59509859) is [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate is CC(=O)N1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C(C)=O)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZXBHUSWHXJCZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O10/c1-19(40)38-31(42)27-15-5-21(17-29(27)33(38)44)35(46)48-25-11-7-23(8-12-25)37(3,4)24-9-13-26(14-10-24)49-36(47)22-6-16-28-30(18-22)34(45)39(20(2)41)32(28)43/h5-18H,1-4H3.
What are the key properties of [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate?
[4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 658.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-acetyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 2-acetyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 59509859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).