[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C36H24N2O8 — CID 67788470

IUPAC[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C36H24N2O8/c1-3-17-37-31(39)27-15-9-23(19-29(27)33(37)41)35(43)45-25-11-5-21(6-12-25)22-7-13-26(14-8-22)46-36(44)24-10-16-28-30(20-24)34(42)38(18-4-2)32(28)40/h3-16,19-20H,1-2,17-18H2
InChIKeyHBJGUXOVGKTRJN-UHFFFAOYSA-N
MW612.59 g/mol
LogP5.36
Rot. Bonds9

About [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 67788470) has the molecular formula C36H24N2O8 and a molecular weight of 612.59 g/mol. Its IUPAC name is [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID67788470
Molecular FormulaC36H24N2O8
Molecular Weight612.59 g/mol
Exact Mass612.15
IUPAC Name[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C36H24N2O8/c1-3-17-37-31(39)27-15-9-23(19-29(27)33(37)41)35(43)45-25-11-5-21(6-12-25)22-7-13-26(14-8-22)46-36(44)24-10-16-28-30(20-24)34(42)38(18-4-2)32(28)40/h3-16,19-20H,1-2,17-18H2
InChIKeyHBJGUXOVGKTRJN-UHFFFAOYSA-N
XLogP5.36
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

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Related Compounds

(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8766005
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 67788470) is [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is HBJGUXOVGKTRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O8/c1-3-17-37-31(39)27-15-9-23(19-29(27)33(37)41)35(43)45-25-11-5-21(6-12-25)22-7-13-26(14-8-22)46-36(44)24-10-16-28-30(20-24)34(42)38(18-4-2)32(28)40/h3-16,19-20H,1-2,17-18H2.
What are the key properties of [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 612.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 67788470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).