ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate

C23H17BrCl3NO3 — CID 21169068

IUPACethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C23H17BrCl3NO3/c1-2-31-23(30)14-4-8-18(9-5-14)28(13-15-3-7-17(25)12-21(15)27)22(29)19-11-16(24)6-10-20(19)26/h3-12H,2,13H2,1H3
InChIKeyOIXRPHQCTKLBQY-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.43
Rot. Bonds6

About ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21169068) has the molecular formula C23H17BrCl3NO3 and a molecular weight of 541.66 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID21169068
Molecular FormulaC23H17BrCl3NO3
Molecular Weight541.66 g/mol
Exact Mass538.95
IUPAC Nameethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C23H17BrCl3NO3/c1-2-31-23(30)14-4-8-18(9-5-14)28(13-15-3-7-17(25)12-21(15)27)22(29)19-11-16(24)6-10-20(19)26/h3-12H,2,13H2,1H3
InChIKeyOIXRPHQCTKLBQY-UHFFFAOYSA-N
XLogP7.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[(3,5-dibromo-2-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171862
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 21169068) is ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is OIXRPHQCTKLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl3NO3/c1-2-31-23(30)14-4-8-18(9-5-14)28(13-15-3-7-17(25)12-21(15)27)22(29)19-11-16(24)6-10-20(19)26/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 541.66 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21169068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).