ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate

C25H22Cl3NO4 — CID 23100696

IUPACethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H22Cl3NO4/c1-3-32-25(31)17-5-9-21(10-6-17)29(14-18-4-7-20(27)13-22(18)28)24(30)15-33-23-11-8-19(26)12-16(23)2/h4-13H,3,14-15H2,1-2H3
InChIKeyMQKLULPKVUKDFH-UHFFFAOYSA-N
MW506.81 g/mol
LogP6.74
Rot. Bonds8

About ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 23100696) has the molecular formula C25H22Cl3NO4 and a molecular weight of 506.81 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID23100696
Molecular FormulaC25H22Cl3NO4
Molecular Weight506.81 g/mol
Exact Mass505.06
IUPAC Nameethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H22Cl3NO4/c1-3-32-25(31)17-5-9-21(10-6-17)29(14-18-4-7-20(27)13-22(18)28)24(30)15-33-23-11-8-19(26)12-16(23)2/h4-13H,3,14-15H2,1-2H3
InChIKeyMQKLULPKVUKDFH-UHFFFAOYSA-N
XLogP6.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641
ethyl 4-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 23098555
ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168985
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
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-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 23100696) is ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(Cl)cc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is MQKLULPKVUKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3NO4/c1-3-32-25(31)17-5-9-21(10-6-17)29(14-18-4-7-20(27)13-22(18)28)24(30)15-33-23-11-8-19(26)12-16(23)2/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 506.81 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 23100696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).