methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate

C22H13Cl2N3O2 — CID 25194505

IUPACmethyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate
SMILESCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2N3O2/c1-29-22(28)20-17(11-26)21(27)16(10-25)18(12-2-6-14(23)7-3-12)19(20)13-4-8-15(24)9-5-13/h2-9H,27H2,1H3
InChIKeyLUAJDQMEPQJXFB-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.44
Rot. Bonds3

About methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate

methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate (PubChem CID 25194505) has the molecular formula C22H13Cl2N3O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate
PubChem CID25194505
Molecular FormulaC22H13Cl2N3O2
Molecular Weight422.27 g/mol
Exact Mass421.04
IUPAC Namemethyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate
SMILESCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2N3O2/c1-29-22(28)20-17(11-26)21(27)16(10-25)18(12-2-6-14(23)7-3-12)19(20)13-4-8-15(24)9-5-13/h2-9H,27H2,1H3
InChIKeyLUAJDQMEPQJXFB-UHFFFAOYSA-N
XLogP5.44
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate?
The IUPAC name of methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate (CID 25194505) is methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate.
What is the SMILES notation for methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate?
The canonical SMILES for methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate is COC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate?
The InChIKey is LUAJDQMEPQJXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O2/c1-29-22(28)20-17(11-26)21(27)16(10-25)18(12-2-6-14(23)7-3-12)19(20)13-4-8-15(24)9-5-13/h2-9H,27H2,1H3.
What are the key properties of methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate?
methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate has a molecular weight of 422.27 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate is sourced from PubChem (CID 25194505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).