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

C35H30Cl2N2O6P+ — CID 126958881

IUPAC[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C35H28ClN2O2P.ClHO4/c1-26-22-24-28(25-23-26)37-35(40)32(38-34(39)27-14-6-2-7-15-27)33(36)41(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;2-1(3,4)5/h2-25H,1H3,(H-,37,38,39,40);(H,2,3,4,5)/p+1
InChIKeyGHFCXGRJBNAHBD-UHFFFAOYSA-O
MW676.51 g/mol
LogP2.64
Rot. Bonds8

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

[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (PubChem CID 126958881) has the molecular formula C35H30Cl2N2O6P+ and a molecular weight of 676.51 g/mol. Its IUPAC name is [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
PubChem CID126958881
Molecular FormulaC35H30Cl2N2O6P+
Molecular Weight676.51 g/mol
Exact Mass675.12
IUPAC Name[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C35H28ClN2O2P.ClHO4/c1-26-22-24-28(25-23-26)37-35(40)32(38-34(39)27-14-6-2-7-15-27)33(36)41(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;2-1(3,4)5/h2-25H,1H3,(H-,37,38,39,40);(H,2,3,4,5)/p+1
InChIKeyGHFCXGRJBNAHBD-UHFFFAOYSA-O
XLogP2.64
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
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
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
CID 45048502
[(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)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 6217459
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid (CID 126958881) is [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is Cc1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
The InChIKey is GHFCXGRJBNAHBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H28ClN2O2P.ClHO4/c1-26-22-24-28(25-23-26)37-35(40)32(38-34(39)27-14-6-2-7-15-27)33(36)41(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;2-1(3,4)5/h2-25H,1H3,(H-,37,38,39,40);(H,2,3,4,5)/p+1.
What are the key properties of [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid?
[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid has a molecular weight of 676.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126958881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).