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

C23H18Cl2N2O5 — CID 23097023

IUPACethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18Cl2N2O5/c1-2-32-23(29)15-8-11-18(12-9-15)26(14-16-7-10-17(24)13-20(16)25)22(28)19-5-3-4-6-21(19)27(30)31/h3-13H,2,14H2,1H3
InChIKeyRZJHNVLGFDMYQO-UHFFFAOYSA-N
MW473.31 g/mol
LogP5.93
Rot. Bonds7

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

ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate (PubChem CID 23097023) has the molecular formula C23H18Cl2N2O5 and a molecular weight of 473.31 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
PubChem CID23097023
Molecular FormulaC23H18Cl2N2O5
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18Cl2N2O5/c1-2-32-23(29)15-8-11-18(12-9-15)26(14-16-7-10-17(24)13-20(16)25)22(28)19-5-3-4-6-21(19)27(30)31/h3-13H,2,14H2,1H3
InChIKeyRZJHNVLGFDMYQO-UHFFFAOYSA-N
XLogP5.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
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 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359
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-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54290444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate (CID 23097023) is ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate?
The InChIKey is RZJHNVLGFDMYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5/c1-2-32-23(29)15-8-11-18(12-9-15)26(14-16-7-10-17(24)13-20(16)25)22(28)19-5-3-4-6-21(19)27(30)31/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate?
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate has a molecular weight of 473.31 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 23097023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).