ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate

C22H22Cl2N2O6 — CID 20719550

IUPACethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)C(C)C(=O)Nc2cc(C(=O)OCC)ccc2Cl)c1
InChIInChI=1S/C22H22Cl2N2O6/c1-4-31-21(29)13-6-8-15(23)17(10-13)25-19(27)12(3)20(28)26-18-11-14(7-9-16(18)24)22(30)32-5-2/h6-12H,4-5H2,1-3H3,(H,25,27)(H,26,28)
InChIKeySIFDPJYLJCMVEH-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.56
Rot. Bonds8

About ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate

ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate (PubChem CID 20719550) has the molecular formula C22H22Cl2N2O6 and a molecular weight of 481.33 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
PubChem CID20719550
Molecular FormulaC22H22Cl2N2O6
Molecular Weight481.33 g/mol
Exact Mass480.09
IUPAC Nameethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)C(C)C(=O)Nc2cc(C(=O)OCC)ccc2Cl)c1
InChIInChI=1S/C22H22Cl2N2O6/c1-4-31-21(29)13-6-8-15(23)17(10-13)25-19(27)12(3)20(28)26-18-11-14(7-9-16(18)24)22(30)32-5-2/h6-12H,4-5H2,1-3H3,(H,25,27)(H,26,28)
InChIKeySIFDPJYLJCMVEH-UHFFFAOYSA-N
XLogP4.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 7311998
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ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
CID 61174061
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
CID 21344536
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 99957135
[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate
CID 18339482
3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
CID 5258804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate (CID 20719550) is ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)C(C)C(=O)Nc2cc(C(=O)OCC)ccc2Cl)c1.
What is the InChIKey of ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is SIFDPJYLJCMVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6/c1-4-31-21(29)13-6-8-15(23)17(10-13)25-19(27)12(3)20(28)26-18-11-14(7-9-16(18)24)22(30)32-5-2/h6-12H,4-5H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate?
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 481.33 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 20719550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).