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

C24H20Cl2N2O6 — CID 23100359

IUPACethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H20Cl2N2O6/c1-2-33-24(30)16-4-7-19(8-5-16)27(14-17-3-6-18(25)13-22(17)26)23(29)15-34-21-11-9-20(10-12-21)28(31)32/h3-13H,2,14-15H2,1H3
InChIKeyMLUFZMWRMJNPBL-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.69
Rot. Bonds9

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

ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 23100359) has the molecular formula C24H20Cl2N2O6 and a molecular weight of 503.34 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
PubChem CID23100359
Molecular FormulaC24H20Cl2N2O6
Molecular Weight503.34 g/mol
Exact Mass502.07
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H20Cl2N2O6/c1-2-33-24(30)16-4-7-19(8-5-16)27(14-17-3-6-18(25)13-22(17)26)23(29)15-34-21-11-9-20(10-12-21)28(31)32/h3-13H,2,14-15H2,1H3
InChIKeyMLUFZMWRMJNPBL-UHFFFAOYSA-N
XLogP5.69
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168985
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate (CID 23100359) is ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is MLUFZMWRMJNPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O6/c1-2-33-24(30)16-4-7-19(8-5-16)27(14-17-3-6-18(25)13-22(17)26)23(29)15-34-21-11-9-20(10-12-21)28(31)32/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate?
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 503.34 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 23100359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).