ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate

C25H22BrCl2NO4 — CID 21169641

IUPACethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C25H22BrCl2NO4/c1-3-32-23-12-8-17(13-21(23)26)24(30)29(15-18-5-9-19(27)14-22(18)28)20-10-6-16(7-11-20)25(31)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyJBMIEJGUFXNVGN-UHFFFAOYSA-N
MW551.26 g/mol
LogP7.18
Rot. Bonds8

About ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21169641) has the molecular formula C25H22BrCl2NO4 and a molecular weight of 551.26 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID21169641
Molecular FormulaC25H22BrCl2NO4
Molecular Weight551.26 g/mol
Exact Mass549.01
IUPAC Nameethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C25H22BrCl2NO4/c1-3-32-23-12-8-17(13-21(23)26)24(30)29(15-18-5-9-19(27)14-22(18)28)20-10-6-16(7-11-20)25(31)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyJBMIEJGUFXNVGN-UHFFFAOYSA-N
XLogP7.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[(3,5-dibromo-2-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171862
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 21169641) is ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OCC)c(Br)c2)cc1.
What is the InChIKey of ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is JBMIEJGUFXNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2NO4/c1-3-32-23-12-8-17(13-21(23)26)24(30)29(15-18-5-9-19(27)14-22(18)28)20-10-6-16(7-11-20)25(31)33-4-2/h5-14H,3-4,15H2,1-2H3.
What are the key properties of ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 551.26 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21169641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).