[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C21H21ClN2O5 — CID 7194709

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OCC(C)C
InChIInChI=1S/C21H21ClN2O5/c1-13(2)11-28-18-7-5-14(8-19(18)27-3)21(26)29-12-20(25)24-17-9-16(22)6-4-15(17)10-23/h4-9,13H,11-12H2,1-3H3,(H,24,25)
InChIKeyAOYJZLADQJDDOQ-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.05
Rot. Bonds8

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194709) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194709
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OCC(C)C
InChIInChI=1S/C21H21ClN2O5/c1-13(2)11-28-18-7-5-14(8-19(18)27-3)21(26)29-12-20(25)24-17-9-16(22)6-4-15(17)10-23/h4-9,13H,11-12H2,1-3H3,(H,24,25)
InChIKeyAOYJZLADQJDDOQ-UHFFFAOYSA-N
XLogP4.05
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194709) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OCC(C)C.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is AOYJZLADQJDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-13(2)11-28-18-7-5-14(8-19(18)27-3)21(26)29-12-20(25)24-17-9-16(22)6-4-15(17)10-23/h4-9,13H,11-12H2,1-3H3,(H,24,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 416.86 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).