[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide

C41H33INO2P — CID 158474172

IUPAC[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
SMILESO=C(Cc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C41H32NO2P.HI/c43-38(31-32-19-7-1-8-20-32)39(42-41(44)34-23-11-3-12-24-34)40(33-21-9-2-10-22-33)45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37;/h1-30H,31H2;1H/b40-39-;
InChIKeyAUWNUOVCWWTTMK-IXAVWUBKSA-N
MW729.60 g/mol
LogP4.60
Rot. Bonds10

About [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide

[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide (PubChem CID 158474172) has the molecular formula C41H33INO2P and a molecular weight of 729.60 g/mol. Its IUPAC name is [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
PubChem CID158474172
Molecular FormulaC41H33INO2P
Molecular Weight729.60 g/mol
Exact Mass729.13
IUPAC Name[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
SMILESO=C(Cc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C41H32NO2P.HI/c43-38(31-32-19-7-1-8-20-32)39(42-41(44)34-23-11-3-12-24-34)40(33-21-9-2-10-22-33)45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37;/h1-30H,31H2;1H/b40-39-;
InChIKeyAUWNUOVCWWTTMK-IXAVWUBKSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
CID 4594682
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
CID 45048502
[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
CID 6056327
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
CID 75095618
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
N-(1,3-diphenylpropan-2-ylideneamino)benzamide
CID 5109505
4-hydroxy-N-(2-phenylacetyl)benzamide
CID 57255220

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide?
The IUPAC name of [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide (CID 158474172) is [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide.
What is the SMILES notation for [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide?
The canonical SMILES for [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide is O=C(Cc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide?
The InChIKey is AUWNUOVCWWTTMK-IXAVWUBKSA-N. The full InChI is InChI=1S/C41H32NO2P.HI/c43-38(31-32-19-7-1-8-20-32)39(42-41(44)34-23-11-3-12-24-34)40(33-21-9-2-10-22-33)45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37;/h1-30H,31H2;1H/b40-39-;.
What are the key properties of [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide?
[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide has a molecular weight of 729.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide is sourced from PubChem (CID 158474172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).