[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid

C35H30ClN3O9P+ — CID 126959504

IUPAC[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCOc1ccc(NC(=O)C(=C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C35H28N3O5P.ClHO4/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;2-1(3,4)5/h2-25H,1H3,(H-,36,37,39,40);(H,2,3,4,5)/p+1
InChIKeyOMGHSEUBDBDKRN-UHFFFAOYSA-O
MW703.06 g/mol
LogP1.68
Rot. Bonds10

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

[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (PubChem CID 126959504) has the molecular formula C35H30ClN3O9P+ and a molecular weight of 703.06 g/mol. Its IUPAC name is [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
PubChem CID126959504
Molecular FormulaC35H30ClN3O9P+
Molecular Weight703.06 g/mol
Exact Mass702.14
IUPAC Name[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCOc1ccc(NC(=O)C(=C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C35H28N3O5P.ClHO4/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;2-1(3,4)5/h2-25H,1H3,(H-,36,37,39,40);(H,2,3,4,5)/p+1
InChIKeyOMGHSEUBDBDKRN-UHFFFAOYSA-O
XLogP1.68
TPSA199.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.06
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
(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

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (CID 126959504) is [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is COc1ccc(NC(=O)C(=C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The InChIKey is OMGHSEUBDBDKRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H28N3O5P.ClHO4/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;2-1(3,4)5/h2-25H,1H3,(H-,36,37,39,40);(H,2,3,4,5)/p+1.
What are the key properties of [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid has a molecular weight of 703.06 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126959504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).