[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C22H24ClNO5 — CID 42969391

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H24ClNO5/c1-13-5-6-14(2)17(11-13)19(25)8-10-21(26)29-15(3)22(27)24-18-12-16(23)7-9-20(18)28-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,24,27)
InChIKeyGUZCONJOXFYKRK-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.50
Rot. Bonds8

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 42969391) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID42969391
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H24ClNO5/c1-13-5-6-14(2)17(11-13)19(25)8-10-21(26)29-15(3)22(27)24-18-12-16(23)7-9-20(18)28-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,24,27)
InChIKeyGUZCONJOXFYKRK-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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773233
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylbenzoyl)amino]acetate
CID 42968661
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 46617921
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805410
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 42969391) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)c1cc(C)ccc1C.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is GUZCONJOXFYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13-5-6-14(2)17(11-13)19(25)8-10-21(26)29-15(3)22(27)24-18-12-16(23)7-9-20(18)28-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,24,27).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 42969391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).