N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide

C21H16ClN3O5 — CID 3859020

IUPACN-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1
InChIInChI=1S/C21H16ClN3O5/c1-13(26)23-15-5-7-16(8-6-15)24-21(27)14-3-2-4-18(11-14)30-20-10-9-17(25(28)29)12-19(20)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyMRPNMPDPYJKYJF-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.25
Rot. Bonds6

About N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide

N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide (PubChem CID 3859020) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
PubChem CID3859020
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC NameN-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1
InChIInChI=1S/C21H16ClN3O5/c1-13(26)23-15-5-7-16(8-6-15)24-21(27)14-3-2-4-18(11-14)30-20-10-9-17(25(28)29)12-19(20)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyMRPNMPDPYJKYJF-UHFFFAOYSA-N
XLogP5.25
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.25
H-Bond Donors ≤ 52
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

N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962
(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
CID 1313872
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide?
The IUPAC name of N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide (CID 3859020) is N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide is CC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide?
The InChIKey is MRPNMPDPYJKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-13(26)23-15-5-7-16(8-6-15)24-21(27)14-3-2-4-18(11-14)30-20-10-9-17(25(28)29)12-19(20)22/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide?
N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide has a molecular weight of 425.83 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide is sourced from PubChem (CID 3859020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).