2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide

C21H17ClN2O5 — CID 8873797

IUPAC2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H17ClN2O5/c1-2-28-15-8-10-16(11-9-15)29-20-6-4-3-5-19(20)23-21(25)17-12-7-14(24(26)27)13-18(17)22/h3-13H,2H2,1H3,(H,23,25)
InChIKeyCMDNNWWJXQVLLF-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.69
Rot. Bonds7

About 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide

2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide (PubChem CID 8873797) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
PubChem CID8873797
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H17ClN2O5/c1-2-28-15-8-10-16(11-9-15)29-20-6-4-3-5-19(20)23-21(25)17-12-7-14(24(26)27)13-18(17)22/h3-13H,2H2,1H3,(H,23,25)
InChIKeyCMDNNWWJXQVLLF-UHFFFAOYSA-N
XLogP5.69
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.69
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

N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
N-[2-(4-ethoxyphenoxy)phenyl]-2-iodobenzamide
CID 26243693
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 8960583
2-chloro-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 2591172

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide (CID 8873797) is 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide is CCOc1ccc(Oc2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide?
The InChIKey is CMDNNWWJXQVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-2-28-15-8-10-16(11-9-15)29-20-6-4-3-5-19(20)23-21(25)17-12-7-14(24(26)27)13-18(17)22/h3-13H,2H2,1H3,(H,23,25).
What are the key properties of 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide?
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide has a molecular weight of 412.83 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 8873797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).