[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

C21H22ClNO6 — CID 7133179

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H22ClNO6/c1-3-28-16-7-4-14(5-8-16)18(24)9-11-21(26)29-13-20(25)23-17-12-15(22)6-10-19(17)27-2/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,23,25)
InChIKeyXDDDKFAQMPWIPO-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.89
Rot. Bonds10

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 7133179) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID7133179
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H22ClNO6/c1-3-28-16-7-4-14(5-8-16)18(24)9-11-21(26)29-13-20(25)23-17-12-15(22)6-10-19(17)27-2/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,23,25)
InChIKeyXDDDKFAQMPWIPO-UHFFFAOYSA-N
XLogP3.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855188
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133057
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
N-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 46789649
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788729
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 17260747
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750443

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 7133179) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is XDDDKFAQMPWIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-3-28-16-7-4-14(5-8-16)18(24)9-11-21(26)29-13-20(25)23-17-12-15(22)6-10-19(17)27-2/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 419.86 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 7133179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).