2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide

C21H14ClN3O4 — CID 60578060

IUPAC2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClN3O4/c1-13-10-17(29-16-5-2-14(12-23)3-6-16)7-9-20(13)24-21(26)18-8-4-15(25(27)28)11-19(18)22/h2-11H,1H3,(H,24,26)
InChIKeyCYPCYIXPBJCCQB-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.47
Rot. Bonds5

About 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide

2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide (PubChem CID 60578060) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide
PubChem CID60578060
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClN3O4/c1-13-10-17(29-16-5-2-14(12-23)3-6-16)7-9-20(13)24-21(26)18-8-4-15(25(27)28)11-19(18)22/h2-11H,1H3,(H,24,26)
InChIKeyCYPCYIXPBJCCQB-UHFFFAOYSA-N
XLogP5.47
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.47
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

(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
CID 23737728
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
N-[4-(4-cyanophenoxy)-2-methylphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 60578238
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide (CID 60578060) is 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide is Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide?
The InChIKey is CYPCYIXPBJCCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-13-10-17(29-16-5-2-14(12-23)3-6-16)7-9-20(13)24-21(26)18-8-4-15(25(27)28)11-19(18)22/h2-11H,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide?
2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 60578060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).