[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C25H21Cl2NO4 — CID 2097616

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl2NO4/c1-16-6-8-18(9-7-16)24(30)20-4-2-3-5-21(20)25(31)32-15-23(29)28-13-12-17-10-11-19(26)14-22(17)27/h2-11,14H,12-13,15H2,1H3,(H,28,29)
InChIKeyJXOFSHHKGWLZJT-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.05
Rot. Bonds8

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 2097616) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID2097616
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl2NO4/c1-16-6-8-18(9-7-16)24(30)20-4-2-3-5-21(20)25(31)32-15-23(29)28-13-12-17-10-11-19(26)14-22(17)27/h2-11,14H,12-13,15H2,1H3,(H,28,29)
InChIKeyJXOFSHHKGWLZJT-UHFFFAOYSA-N
XLogP5.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 2097616) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is JXOFSHHKGWLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-16-6-8-18(9-7-16)24(30)20-4-2-3-5-21(20)25(31)32-15-23(29)28-13-12-17-10-11-19(26)14-22(17)27/h2-11,14H,12-13,15H2,1H3,(H,28,29).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 470.35 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 2097616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).