[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride

C33H26Cl2N3O2P — CID 51059027

IUPAC[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
SMILESO=C(Nc1ccc(Cl)cn1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C33H25ClN3O2P.ClH/c34-26-21-22-31(35-23-26)37-33(39)30(36-32(38)25-13-5-1-6-14-25)24-40(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-24H,(H-,35,36,37,38,39);1H/b30-24+;
InChIKeySVIWTMMSLBAUJG-WTKGSRSZSA-N
MW598.47 g/mol
LogP2.94
Rot. Bonds8

About [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride

[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride (PubChem CID 51059027) has the molecular formula C33H26Cl2N3O2P and a molecular weight of 598.47 g/mol. Its IUPAC name is [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
PubChem CID51059027
Molecular FormulaC33H26Cl2N3O2P
Molecular Weight598.47 g/mol
Exact Mass597.11
IUPAC Name[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
SMILESO=C(Nc1ccc(Cl)cn1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C33H25ClN3O2P.ClH/c34-26-21-22-31(35-23-26)37-33(39)30(36-32(38)25-13-5-1-6-14-25)24-40(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-24H,(H-,35,36,37,38,39);1H/b30-24+;
InChIKeySVIWTMMSLBAUJG-WTKGSRSZSA-N
XLogP2.94
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(Z)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 45047243
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 134081617
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714905
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321480
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713841
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714981
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The IUPAC name of [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride (CID 51059027) is [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The canonical SMILES for [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride is O=C(Nc1ccc(Cl)cn1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-].
What is the InChIKey of [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The InChIKey is SVIWTMMSLBAUJG-WTKGSRSZSA-N. The full InChI is InChI=1S/C33H25ClN3O2P.ClH/c34-26-21-22-31(35-23-26)37-33(39)30(36-32(38)25-13-5-1-6-14-25)24-40(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-24H,(H-,35,36,37,38,39);1H/b30-24+;.
What are the key properties of [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride has a molecular weight of 598.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride is sourced from PubChem (CID 51059027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).