(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate

C28H24ClNO2 — CID 2555025

IUPAC(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1C
InChIInChI=1S/C28H24ClNO2/c1-19-9-8-14-25(20(19)2)30-26-13-7-6-12-24(26)28(31)32-27-16-15-23(29)18-22(27)17-21-10-4-3-5-11-21/h3-16,18,30H,17H2,1-2H3
InChIKeyBTPUKYOOHTXAHB-UHFFFAOYSA-N
MW441.96 g/mol
LogP7.51
Rot. Bonds6

About (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate

(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate (PubChem CID 2555025) has the molecular formula C28H24ClNO2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate
PubChem CID2555025
Molecular FormulaC28H24ClNO2
Molecular Weight441.96 g/mol
Exact Mass441.15
IUPAC Name(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1C
InChIInChI=1S/C28H24ClNO2/c1-19-9-8-14-25(20(19)2)30-26-13-7-6-12-24(26)28(31)32-27-16-15-23(29)18-22(27)17-21-10-4-3-5-11-21/h3-16,18,30H,17H2,1-2H3
InChIKeyBTPUKYOOHTXAHB-UHFFFAOYSA-N
XLogP7.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate (CID 2555025) is (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1C.
What is the InChIKey of (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate?
The InChIKey is BTPUKYOOHTXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO2/c1-19-9-8-14-25(20(19)2)30-26-13-7-6-12-24(26)28(31)32-27-16-15-23(29)18-22(27)17-21-10-4-3-5-11-21/h3-16,18,30H,17H2,1-2H3.
What are the key properties of (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate?
(2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate has a molecular weight of 441.96 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 2555025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).