ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate

C21H22ClNO5 — CID 108808301

IUPACethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate
SMILESCCOC(=O)C(NC(=O)CCC(=O)c1cc(Cl)ccc1OC)c1ccccc1
InChIInChI=1S/C21H22ClNO5/c1-3-28-21(26)20(14-7-5-4-6-8-14)23-19(25)12-10-17(24)16-13-15(22)9-11-18(16)27-2/h4-9,11,13,20H,3,10,12H2,1-2H3,(H,23,25)
InChIKeyCFQCJUSKRYEFGD-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.73
Rot. Bonds9

About ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate

ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate (PubChem CID 108808301) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate
PubChem CID108808301
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate
SMILESCCOC(=O)C(NC(=O)CCC(=O)c1cc(Cl)ccc1OC)c1ccccc1
InChIInChI=1S/C21H22ClNO5/c1-3-28-21(26)20(14-7-5-4-6-8-14)23-19(25)12-10-17(24)16-13-15(22)9-11-18(16)27-2/h4-9,11,13,20H,3,10,12H2,1-2H3,(H,23,25)
InChIKeyCFQCJUSKRYEFGD-UHFFFAOYSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796972
4-(5-chloro-2-methoxyphenyl)-N-(2-fluorophenyl)-4-oxobutanamide
CID 108808249
1-(5-chloro-2-methoxyphenyl)-3-phenoxypropan-1-one
CID 62790945
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
4-(5-chloro-2-methoxyphenyl)-N-naphthalen-2-yl-4-oxobutanamide
CID 108797024
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
5-chloro-N-(2-hydroxy-1-phenylethyl)-2-methoxybenzamide
CID 63184777
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
CID 108796899
4-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 108796959
5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate (CID 108808301) is ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate is CCOC(=O)C(NC(=O)CCC(=O)c1cc(Cl)ccc1OC)c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate?
The InChIKey is CFQCJUSKRYEFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-28-21(26)20(14-7-5-4-6-8-14)23-19(25)12-10-17(24)16-13-15(22)9-11-18(16)27-2/h4-9,11,13,20H,3,10,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate?
ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate has a molecular weight of 403.86 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 108808301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).