N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C34H26ClN2O3P — CID 3090329

IUPACN-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26ClN2O3P/c35-27-21-23-28(24-22-27)36-34(39)31(37-33(38)26-15-7-2-8-16-26)32(25-13-5-1-6-14-25)41(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H,36,39)(H,37,38)/b32-31-
InChIKeyLYMBZXUQALJYSQ-MVJHLKBCSA-N
MW577.02 g/mol
LogP7.09
Rot. Bonds8

About N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 3090329) has the molecular formula C34H26ClN2O3P and a molecular weight of 577.02 g/mol. Its IUPAC name is N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID3090329
Molecular FormulaC34H26ClN2O3P
Molecular Weight577.02 g/mol
Exact Mass576.14
IUPAC NameN-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26ClN2O3P/c35-27-21-23-28(24-22-27)36-34(39)31(37-33(38)26-15-7-2-8-16-26)32(25-13-5-1-6-14-25)41(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H,36,39)(H,37,38)/b32-31-
InChIKeyLYMBZXUQALJYSQ-MVJHLKBCSA-N
XLogP7.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 57.09
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

[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
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
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
benzamido N-(4-chlorophenyl)carbamate
CID 134110176

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 3090329) is N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LYMBZXUQALJYSQ-MVJHLKBCSA-N. The full InChI is InChI=1S/C34H26ClN2O3P/c35-27-21-23-28(24-22-27)36-34(39)31(37-33(38)26-15-7-2-8-16-26)32(25-13-5-1-6-14-25)41(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H,36,39)(H,37,38)/b32-31-.
What are the key properties of N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 577.02 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3090329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).