ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate

C24H21ClN2O5 — CID 67551448

IUPACethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN2O5/c1-2-32-24(29)20-8-5-18(22(15-20)27(30)31)13-14-26-23(28)19-6-3-16(4-7-19)17-9-11-21(25)12-10-17/h3-12,15H,2,13-14H2,1H3,(H,26,28)
InChIKeyRLZUUMADDRUSCZ-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.06
Rot. Bonds8

About ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate

ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate (PubChem CID 67551448) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
PubChem CID67551448
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Nameethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN2O5/c1-2-32-24(29)20-8-5-18(22(15-20)27(30)31)13-14-26-23(28)19-6-3-16(4-7-19)17-9-11-21(25)12-10-17/h3-12,15H,2,13-14H2,1H3,(H,26,28)
InChIKeyRLZUUMADDRUSCZ-UHFFFAOYSA-N
XLogP5.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
ethyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097624
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate (CID 67551448) is ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate is CCOC(=O)c1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate?
The InChIKey is RLZUUMADDRUSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-2-32-24(29)20-8-5-18(22(15-20)27(30)31)13-14-26-23(28)19-6-3-16(4-7-19)17-9-11-21(25)12-10-17/h3-12,15H,2,13-14H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate?
ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate has a molecular weight of 452.89 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate is sourced from PubChem (CID 67551448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).