4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide

C16H15ClN2O5 — CID 51232675

IUPAC4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15ClN2O5/c1-23-12-3-5-13(6-4-12)24-9-8-18-16(20)11-2-7-14(17)15(10-11)19(21)22/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyDWMPRELWXANLKZ-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.07
Rot. Bonds7

About 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide

4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide (PubChem CID 51232675) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
PubChem CID51232675
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15ClN2O5/c1-23-12-3-5-13(6-4-12)24-9-8-18-16(20)11-2-7-14(17)15(10-11)19(21)22/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyDWMPRELWXANLKZ-UHFFFAOYSA-N
XLogP3.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24645400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide (CID 51232675) is 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide is COc1ccc(OCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide?
The InChIKey is DWMPRELWXANLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-23-12-3-5-13(6-4-12)24-9-8-18-16(20)11-2-7-14(17)15(10-11)19(21)22/h2-7,10H,8-9H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide?
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide has a molecular weight of 350.76 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 51232675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).