[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate

C41H34ClN2O6P — CID 45048502

IUPAC[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C41H33N2O2P.ClHO4/c1-31-27-29-34(30-28-31)42-41(45)38(43-40(44)33-19-9-3-10-20-33)39(32-17-7-2-8-18-32)46(35-21-11-4-12-22-35,36-23-13-5-14-24-36)37-25-15-6-16-26-37;2-1(3,4)5/h2-30H,1H3,(H-,42,43,44,45);(H,2,3,4,5)/b39-38-;
InChIKeyWYKQMIONWMSGGY-DIXQAUEQSA-N
MW717.16 g/mol
LogP2.97
Rot. Bonds9

About [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate

[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate (PubChem CID 45048502) has the molecular formula C41H34ClN2O6P and a molecular weight of 717.16 g/mol. Its IUPAC name is [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
PubChem CID45048502
Molecular FormulaC41H34ClN2O6P
Molecular Weight717.16 g/mol
Exact Mass716.18
IUPAC Name[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C41H33N2O2P.ClHO4/c1-31-27-29-34(30-28-31)42-41(45)38(43-40(44)33-19-9-3-10-20-33)39(32-17-7-2-8-18-32)46(35-21-11-4-12-22-35,36-23-13-5-14-24-36)37-25-15-6-16-26-37;2-1(3,4)5/h2-30H,1H3,(H-,42,43,44,45);(H,2,3,4,5)/b39-38-;
InChIKeyWYKQMIONWMSGGY-DIXQAUEQSA-N
XLogP2.97
TPSA150.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366399
[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958881
[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 6217459
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
CID 6056327
[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
CID 158474172
[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
CID 4594682
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate?
The IUPAC name of [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate (CID 45048502) is [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate?
The canonical SMILES for [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate is Cc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate?
The InChIKey is WYKQMIONWMSGGY-DIXQAUEQSA-N. The full InChI is InChI=1S/C41H33N2O2P.ClHO4/c1-31-27-29-34(30-28-31)42-41(45)38(43-40(44)33-19-9-3-10-20-33)39(32-17-7-2-8-18-32)46(35-21-11-4-12-22-35,36-23-13-5-14-24-36)37-25-15-6-16-26-37;2-1(3,4)5/h2-30H,1H3,(H-,42,43,44,45);(H,2,3,4,5)/b39-38-;.
What are the key properties of [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate?
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate has a molecular weight of 717.16 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 45048502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).