[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

C34H27ClN2O2P+ — CID 4690831

IUPAC[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccc(Cl)cc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H26ClN2O2P/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-25H,(H-,36,37,38,39)/p+1
InChIKeySKGHOOXMHBIXBB-UHFFFAOYSA-O
MW562.03 g/mol
LogP6.54
Rot. Bonds8

About [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (PubChem CID 4690831) has the molecular formula C34H27ClN2O2P+ and a molecular weight of 562.03 g/mol. Its IUPAC name is [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
PubChem CID4690831
Molecular FormulaC34H27ClN2O2P+
Molecular Weight562.03 g/mol
Exact Mass561.15
IUPAC Name[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccc(Cl)cc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H26ClN2O2P/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-25H,(H-,36,37,38,39)/p+1
InChIKeySKGHOOXMHBIXBB-UHFFFAOYSA-O
XLogP6.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(Z)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 45047243
[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 51059027
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (CID 4690831) is [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is O=C(Nc1ccc(Cl)cc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The InChIKey is SKGHOOXMHBIXBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H26ClN2O2P/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-25H,(H-,36,37,38,39)/p+1.
What are the key properties of [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium has a molecular weight of 562.03 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 4690831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).