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

C39H30N2O8 — CID 67788149

IUPAC[4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H30N2O8/c1-5-19-40-33(42)29-17-7-23(21-31(29)35(40)44)37(46)48-27-13-9-25(10-14-27)39(3,4)26-11-15-28(16-12-26)49-38(47)24-8-18-30-32(22-24)36(45)41(20-6-2)34(30)43/h5-18,21-22H,1-2,19-20H2,3-4H3
InChIKeySMYOSVWABYGQJB-UHFFFAOYSA-N
MW654.68 g/mol
LogP6.01
Rot. Bonds10

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

[4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 67788149) has the molecular formula C39H30N2O8 and a molecular weight of 654.68 g/mol. Its IUPAC name is [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID67788149
Molecular FormulaC39H30N2O8
Molecular Weight654.68 g/mol
Exact Mass654.20
IUPAC Name[4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H30N2O8/c1-5-19-40-33(42)29-17-7-23(21-31(29)35(40)44)37(46)48-27-13-9-25(10-14-27)39(3,4)26-11-15-28(16-12-26)49-38(47)24-8-18-30-32(22-24)36(45)41(20-6-2)34(30)43/h5-18,21-22H,1-2,19-20H2,3-4H3
InChIKeySMYOSVWABYGQJB-UHFFFAOYSA-N
XLogP6.01
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 56.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 67788149) is [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is SMYOSVWABYGQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O8/c1-5-19-40-33(42)29-17-7-23(21-31(29)35(40)44)37(46)48-27-13-9-25(10-14-27)39(3,4)26-11-15-28(16-12-26)49-38(47)24-8-18-30-32(22-24)36(45)41(20-6-2)34(30)43/h5-18,21-22H,1-2,19-20H2,3-4H3.
What are the key properties of [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 654.68 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 67788149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).