[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

C22H24ClNO5 — CID 55418182

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24ClNO5/c1-13-5-7-16(8-6-13)19(25)9-10-21(26)29-15(3)22(27)24-18-11-14(2)17(23)12-20(18)28-4/h5-8,11-12,15H,9-10H2,1-4H3,(H,24,27)
InChIKeyNNPMVRUDLSOFJI-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.50
Rot. Bonds8

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 55418182) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID55418182
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24ClNO5/c1-13-5-7-16(8-6-13)19(25)9-10-21(26)29-15(3)22(27)24-18-11-14(2)17(23)12-20(18)28-4/h5-8,11-12,15H,9-10H2,1-4H3,(H,24,27)
InChIKeyNNPMVRUDLSOFJI-UHFFFAOYSA-N
XLogP4.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate 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

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617573
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46618131
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42969391
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 53267001
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26620549
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579725

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (CID 55418182) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is NNPMVRUDLSOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13-5-7-16(8-6-13)19(25)9-10-21(26)29-15(3)22(27)24-18-11-14(2)17(23)12-20(18)28-4/h5-8,11-12,15H,9-10H2,1-4H3,(H,24,27).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 417.89 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55418182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).