[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium

C39H31N3O9P+ — CID 11320081

IUPAC[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium
SMILESCOC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H30N3O9P/c1-50-38(46)33(40(35(43)26-22-24-27(25-23-26)42(48)49)41-36(44)31-20-12-13-21-32(31)37(41)45)34(39(47)51-2)52(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25,33H,1-2H3/p+1/b39-34-
InChIKeyCELAMNBLSNCCPL-RSHGFABKSA-O
MW716.66 g/mol
LogP5.16
Rot. Bonds11

About [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium

[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium (PubChem CID 11320081) has the molecular formula C39H31N3O9P+ and a molecular weight of 716.66 g/mol. Its IUPAC name is [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium
PubChem CID11320081
Molecular FormulaC39H31N3O9P+
Molecular Weight716.66 g/mol
Exact Mass716.18
IUPAC Name[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium
SMILESCOC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H30N3O9P/c1-50-38(46)33(40(35(43)26-22-24-27(25-23-26)42(48)49)41-36(44)31-20-12-13-21-32(31)37(41)45)34(39(47)51-2)52(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25,33H,1-2H3/p+1/b39-34-
InChIKeyCELAMNBLSNCCPL-RSHGFABKSA-O
XLogP5.16
TPSA156.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148
dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
CID 12996557
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 71372646
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium?
The IUPAC name of [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium (CID 11320081) is [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium?
The canonical SMILES for [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium is COC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium?
The InChIKey is CELAMNBLSNCCPL-RSHGFABKSA-O. The full InChI is InChI=1S/C39H30N3O9P/c1-50-38(46)33(40(35(43)26-22-24-27(25-23-26)42(48)49)41-36(44)31-20-12-13-21-32(31)37(41)45)34(39(47)51-2)52(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25,33H,1-2H3/p+1/b39-34-.
What are the key properties of [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium?
[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium has a molecular weight of 716.66 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium is sourced from PubChem (CID 11320081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).