2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C40H23N3O10 — CID 5285714

IUPAC2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)Nc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c1)C2=O
InChIInChI=1S/C40H23N3O10/c44-33(22-4-2-1-3-5-22)15-8-21-6-11-26(12-7-21)41-34(45)25-16-27(42-35(46)29-13-9-23(39(50)51)18-31(29)37(42)48)20-28(17-25)43-36(47)30-14-10-24(40(52)53)19-32(30)38(43)49/h1-20H,(H,41,45)(H,50,51)(H,52,53)/b15-8+
InChIKeyWJWRDBNAUIUGIE-OVCLIPMQSA-N
MW705.64 g/mol
LogP5.83
Rot. Bonds9

About 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 5285714) has the molecular formula C40H23N3O10 and a molecular weight of 705.64 g/mol. Its IUPAC name is 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID5285714
Molecular FormulaC40H23N3O10
Molecular Weight705.64 g/mol
Exact Mass705.14
IUPAC Name2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)Nc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c1)C2=O
InChIInChI=1S/C40H23N3O10/c44-33(22-4-2-1-3-5-22)15-8-21-6-11-26(12-7-21)41-34(45)25-16-27(42-35(46)29-13-9-23(39(50)51)18-31(29)37(42)48)20-28(17-25)43-36(47)30-14-10-24(40(52)53)19-32(30)38(43)49/h1-20H,(H,41,45)(H,50,51)(H,52,53)/b15-8+
InChIKeyWJWRDBNAUIUGIE-OVCLIPMQSA-N
XLogP5.83
TPSA195.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.64
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 5285714) is 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)Nc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c1)C2=O.
What is the InChIKey of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is WJWRDBNAUIUGIE-OVCLIPMQSA-N. The full InChI is InChI=1S/C40H23N3O10/c44-33(22-4-2-1-3-5-22)15-8-21-6-11-26(12-7-21)41-34(45)25-16-27(42-35(46)29-13-9-23(39(50)51)18-31(29)37(42)48)20-28(17-25)43-36(47)30-14-10-24(40(52)53)19-32(30)38(43)49/h1-20H,(H,41,45)(H,50,51)(H,52,53)/b15-8+.
What are the key properties of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 705.64 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 5285714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).