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

C46H31N3O6 — CID 5286630

IUPAC1,3-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
SMILESO=C(/C=C\c1ccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(/C=C\C(=O)c6ccccc6)cc5)cc4C3=O)c2)cc1)c1ccccc1
InChIInChI=1S/C46H31N3O6/c50-41(32-8-3-1-4-9-32)26-18-30-14-21-36(22-15-30)47-43(52)34-12-7-13-38(28-34)49-45(54)39-25-20-35(29-40(39)46(49)55)44(53)48-37-23-16-31(17-24-37)19-27-42(51)33-10-5-2-6-11-33/h1-29H,(H,47,52)(H,48,53)/b26-18-,27-19-
InChIKeyVXEVPQYUEAJYRW-WCOOBMQKSA-N
MW721.77 g/mol
LogP8.78
Rot. Bonds11

About 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

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 (PubChem CID 5286630) has the molecular formula C46H31N3O6 and a molecular weight of 721.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID5286630
Molecular FormulaC46H31N3O6
Molecular Weight721.77 g/mol
Exact Mass721.22
IUPAC Name1,3-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
SMILESO=C(/C=C\c1ccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(/C=C\C(=O)c6ccccc6)cc5)cc4C3=O)c2)cc1)c1ccccc1
InChIInChI=1S/C46H31N3O6/c50-41(32-8-3-1-4-9-32)26-18-30-14-21-36(22-15-30)47-43(52)34-12-7-13-38(28-34)49-45(54)39-25-20-35(29-40(39)46(49)55)44(53)48-37-23-16-31(17-24-37)19-27-42(51)33-10-5-2-6-11-33/h1-29H,(H,47,52)(H,48,53)/b26-18-,27-19-
InChIKeyVXEVPQYUEAJYRW-WCOOBMQKSA-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-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 6072018
3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
CID 3558893
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
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
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-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383
cyclohexyl 4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177393
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C\c1ccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(/C=C\C(=O)c6ccccc6)cc5)cc4C3=O)c2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VXEVPQYUEAJYRW-WCOOBMQKSA-N. The full InChI is InChI=1S/C46H31N3O6/c50-41(32-8-3-1-4-9-32)26-18-30-14-21-36(22-15-30)47-43(52)34-12-7-13-38(28-34)49-45(54)39-25-20-35(29-40(39)46(49)55)44(53)48-37-23-16-31(17-24-37)19-27-42(51)33-10-5-2-6-11-33/h1-29H,(H,47,52)(H,48,53)/b26-18-,27-19-.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 5286630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).