N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

C23H19ClN2O2 — CID 4553025

IUPACN-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27)
InChIKeyUOKVLFLHAIVABD-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.06
Rot. Bonds5

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

N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 4553025) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID4553025
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC NameN-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27)
InChIKeyUOKVLFLHAIVABD-UHFFFAOYSA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-(3-chloro-5-methylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 53329742
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2257783
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
4-methyl-N-[(E)-3-(2-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6147985
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (CID 4553025) is N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is UOKVLFLHAIVABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 390.87 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 4553025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).