[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

C35H29N3O5P+ — CID 51062830

IUPAC[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCOc1ccc(NC(=O)/C(=C/[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C35H28N3O5P/c1-43-33-23-22-27(24-32(33)38(41)42)36-35(40)31(37-34(39)26-14-6-2-7-15-26)25-44(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25H,1H3,(H-,36,37,39,40)/p+1/b31-25-
InChIKeyXJZYSUPUISBHBY-GDWJVWIDSA-O
MW602.61 g/mol
LogP5.81
Rot. Bonds10

About [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (PubChem CID 51062830) has the molecular formula C35H29N3O5P+ and a molecular weight of 602.61 g/mol. Its IUPAC name is [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
PubChem CID51062830
Molecular FormulaC35H29N3O5P+
Molecular Weight602.61 g/mol
Exact Mass602.18
IUPAC Name[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCOc1ccc(NC(=O)/C(=C/[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C35H28N3O5P/c1-43-33-23-22-27(24-32(33)38(41)42)36-35(40)31(37-34(39)26-14-6-2-7-15-26)25-44(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25H,1H3,(H-,36,37,39,40)/p+1/b31-25-
InChIKeyXJZYSUPUISBHBY-GDWJVWIDSA-O
XLogP5.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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'}

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Related Compounds

[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126959504
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355621
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3795034
methyl 2-[(4-methoxy-3-nitrophenyl)carbamoyl]benzoate
CID 108785557
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (CID 51062830) is [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is COc1ccc(NC(=O)/C(=C/[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The InChIKey is XJZYSUPUISBHBY-GDWJVWIDSA-O. The full InChI is InChI=1S/C35H28N3O5P/c1-43-33-23-22-27(24-32(33)38(41)42)36-35(40)31(37-34(39)26-14-6-2-7-15-26)25-44(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25H,1H3,(H-,36,37,39,40)/p+1/b31-25-.
What are the key properties of [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium has a molecular weight of 602.61 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 51062830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).