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

C46H31N3O6 — CID 6072018

IUPAC1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)/C=C/c6ccccc6)c5)cc4C3=O)c2)c1
InChIInChI=1S/C46H31N3O6/c50-41(24-20-30-10-3-1-4-11-30)32-14-7-17-36(26-32)47-43(52)34-16-9-19-38(28-34)49-45(54)39-23-22-35(29-40(39)46(49)55)44(53)48-37-18-8-15-33(27-37)42(51)25-21-31-12-5-2-6-13-31/h1-29H,(H,47,52)(H,48,53)/b24-20+,25-21+
InChIKeyAICUUDJNYKHZJC-CTWPWMDCSA-N
MW721.77 g/mol
LogP8.78
Rot. Bonds11

About 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

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 (PubChem CID 6072018) has the molecular formula C46H31N3O6 and a molecular weight of 721.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
PubChem CID6072018
Molecular FormulaC46H31N3O6
Molecular Weight721.77 g/mol
Exact Mass721.22
IUPAC Name1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)/C=C/c6ccccc6)c5)cc4C3=O)c2)c1
InChIInChI=1S/C46H31N3O6/c50-41(24-20-30-10-3-1-4-11-30)32-14-7-17-36(26-32)47-43(52)34-16-9-19-38(28-34)49-45(54)39-23-22-35(29-40(39)46(49)55)44(53)48-37-18-8-15-33(27-37)42(51)25-21-31-12-5-2-6-13-31/h1-29H,(H,47,52)(H,48,53)/b24-20+,25-21+
InChIKeyAICUUDJNYKHZJC-CTWPWMDCSA-N
XLogP8.78
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.77
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
CID 3558893
2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
CID 5337768
N-(3-iodophenyl)-2-[3-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3492403
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
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
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6128442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)/C=C/c6ccccc6)c5)cc4C3=O)c2)c1.
What is the InChIKey of 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?
The InChIKey is AICUUDJNYKHZJC-CTWPWMDCSA-N. The full InChI is InChI=1S/C46H31N3O6/c50-41(24-20-30-10-3-1-4-11-30)32-14-7-17-36(26-32)47-43(52)34-16-9-19-38(28-34)49-45(54)39-23-22-35(29-40(39)46(49)55)44(53)48-37-18-8-15-33(27-37)42(51)25-21-31-12-5-2-6-13-31/h1-29H,(H,47,52)(H,48,53)/b24-20+,25-21+.
What are the key properties of 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?
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 has a molecular weight of 721.77 g/mol, XLogP of 8.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6072018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).