[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate

C36H31Cl2N2O6P — CID 75366399

IUPAC[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccc(C)cc2)=C(\Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H30ClN2O2P.ClHO4/c1-26-18-22-28(23-19-26)35(40)39-33(36(41)38-29-24-20-27(2)21-25-29)34(37)42(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;2-1(3,4)5/h3-25H,1-2H3,(H-,38,39,40,41);(H,2,3,4,5)/b34-33-;
InChIKeyGAGOFLAFISFGJD-UNJBJSHXSA-N
MW689.53 g/mol
LogP2.32
Rot. Bonds8

About [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate

[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (PubChem CID 75366399) has the molecular formula C36H31Cl2N2O6P and a molecular weight of 689.53 g/mol. Its IUPAC name is [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
PubChem CID75366399
Molecular FormulaC36H31Cl2N2O6P
Molecular Weight689.53 g/mol
Exact Mass688.13
IUPAC Name[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccc(C)cc2)=C(\Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H30ClN2O2P.ClHO4/c1-26-18-22-28(23-19-26)35(40)39-33(36(41)38-29-24-20-27(2)21-25-29)34(37)42(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;2-1(3,4)5/h3-25H,1-2H3,(H-,38,39,40,41);(H,2,3,4,5)/b34-33-;
InChIKeyGAGOFLAFISFGJD-UNJBJSHXSA-N
XLogP2.32
TPSA150.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.53
LogP ≤ 52.32
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

[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958881
[(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
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(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
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583

Frequently Asked Questions

What is the IUPAC name of [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The IUPAC name of [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (CID 75366399) is [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The canonical SMILES for [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is Cc1ccc(NC(=O)/C(NC(=O)c2ccc(C)cc2)=C(\Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The InChIKey is GAGOFLAFISFGJD-UNJBJSHXSA-N. The full InChI is InChI=1S/C36H30ClN2O2P.ClHO4/c1-26-18-22-28(23-19-26)35(40)39-33(36(41)38-29-24-20-27(2)21-25-29)34(37)42(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;2-1(3,4)5/h3-25H,1-2H3,(H-,38,39,40,41);(H,2,3,4,5)/b34-33-;.
What are the key properties of [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate has a molecular weight of 689.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 75366399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).