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

C29H26ClNO7P+ — CID 126958091

IUPAC[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCOC(=O)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C29H24NO3P.ClHO4/c1-33-29(32)27(30-28(31)23-14-6-2-7-15-23)22-34(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/p+1/b27-22+;
InChIKeyWIJDYRALFHMQLS-NYUAYZFWSA-O
MW566.95 g/mol
LogP0.30
Rot. Bonds7

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

[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (PubChem CID 126958091) has the molecular formula C29H26ClNO7P+ and a molecular weight of 566.95 g/mol. Its IUPAC name is [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
PubChem CID126958091
Molecular FormulaC29H26ClNO7P+
Molecular Weight566.95 g/mol
Exact Mass566.11
IUPAC Name[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCOC(=O)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C29H24NO3P.ClHO4/c1-33-29(32)27(30-28(31)23-14-6-2-7-15-23)22-34(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/p+1/b27-22+;
InChIKeyWIJDYRALFHMQLS-NYUAYZFWSA-O
XLogP0.30
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.95
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 134081617
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
CID 59187976
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (CID 126958091) is [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is COC(=O)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The InChIKey is WIJDYRALFHMQLS-NYUAYZFWSA-O. The full InChI is InChI=1S/C29H24NO3P.ClHO4/c1-33-29(32)27(30-28(31)23-14-6-2-7-15-23)22-34(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;2-1(3,4)5/h2-22H,1H3;(H,2,3,4,5)/p+1/b27-22+;.
What are the key properties of [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid has a molecular weight of 566.95 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126958091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).