ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate

C22H16Cl2N2O2 — CID 66604928

IUPACethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2C#N)cc1
InChIInChI=1S/C22H16Cl2N2O2/c1-2-28-22(27)14-3-7-18(8-4-14)26-21-10-6-15(11-17(21)13-25)16-5-9-19(23)20(24)12-16/h3-12,26H,2H2,1H3
InChIKeyWJLIBTHAKRKXCV-UHFFFAOYSA-N
MW411.29 g/mol
LogP6.45
Rot. Bonds5

About ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate

ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate (PubChem CID 66604928) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate
PubChem CID66604928
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Nameethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2C#N)cc1
InChIInChI=1S/C22H16Cl2N2O2/c1-2-28-22(27)14-3-7-18(8-4-14)26-21-10-6-15(11-17(21)13-25)16-5-9-19(23)20(24)12-16/h3-12,26H,2H2,1H3
InChIKeyWJLIBTHAKRKXCV-UHFFFAOYSA-N
XLogP6.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(2-amino-5-chloroanilino)benzoate
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ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
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ethyl 4-(2-chloro-5-nitrophenyl)benzoate
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ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500047
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 2-(methylamino)azulene-6-carboxylate
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ethyl 4-(4-acetamidophenyl)benzoate
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CID 18526057
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate?
The IUPAC name of ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate (CID 66604928) is ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate.
What is the SMILES notation for ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate?
The canonical SMILES for ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate is CCOC(=O)c1ccc(Nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2C#N)cc1.
What is the InChIKey of ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate?
The InChIKey is WJLIBTHAKRKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c1-2-28-22(27)14-3-7-18(8-4-14)26-21-10-6-15(11-17(21)13-25)16-5-9-19(23)20(24)12-16/h3-12,26H,2H2,1H3.
What are the key properties of ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate?
ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate has a molecular weight of 411.29 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate is sourced from PubChem (CID 66604928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).