5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione

C47H28N2O7 — CID 46501018

IUPAC5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
SMILESO=C(/C=C/c1ccccc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)/C=C/c6ccccc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C47H28N2O7/c50-41(25-11-29-7-3-1-4-8-29)31-13-19-35(20-14-31)48-44(53)37-23-17-33(27-39(37)46(48)55)43(52)34-18-24-38-40(28-34)47(56)49(45(38)54)36-21-15-32(16-22-36)42(51)26-12-30-9-5-2-6-10-30/h1-28H/b25-11+,26-12+
InChIKeyQZGGNQBRFJTPIY-KOZSXFMUSA-N
MW732.75 g/mol
LogP8.31
Rot. Bonds10

About 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione

5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione (PubChem CID 46501018) has the molecular formula C47H28N2O7 and a molecular weight of 732.75 g/mol. Its IUPAC name is 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
PubChem CID46501018
Molecular FormulaC47H28N2O7
Molecular Weight732.75 g/mol
Exact Mass732.19
IUPAC Name5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
SMILESO=C(/C=C/c1ccccc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)/C=C/c6ccccc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C47H28N2O7/c50-41(25-11-29-7-3-1-4-8-29)31-13-19-35(20-14-31)48-44(53)37-23-17-33(27-39(37)46(48)55)43(52)34-18-24-38-40(28-34)47(56)49(45(38)54)36-21-15-32(16-22-36)42(51)26-12-30-9-5-2-6-10-30/h1-28H/b25-11+,26-12+
InChIKeyQZGGNQBRFJTPIY-KOZSXFMUSA-N
XLogP8.31
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-N-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-[3-[[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 5286630
1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 6072018
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
CID 5337768
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
CID 158942524
3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
CID 3558893
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione (CID 46501018) is 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione is O=C(/C=C/c1ccccc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)/C=C/c6ccccc6)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione?
The InChIKey is QZGGNQBRFJTPIY-KOZSXFMUSA-N. The full InChI is InChI=1S/C47H28N2O7/c50-41(25-11-29-7-3-1-4-8-29)31-13-19-35(20-14-31)48-44(53)37-23-17-33(27-39(37)46(48)55)43(52)34-18-24-38-40(28-34)47(56)49(45(38)54)36-21-15-32(16-22-36)42(51)26-12-30-9-5-2-6-10-30/h1-28H/b25-11+,26-12+.
What are the key properties of 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione?
5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione has a molecular weight of 732.75 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 46501018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).