N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide

C22H16ClN3O5 — CID 18208967

IUPACN-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C22H16ClN3O5/c1-30-18-7-3-14(4-8-18)19-11-17(26(28)29)6-9-21(19)31-13-22(27)25-16-5-2-15(12-24)20(23)10-16/h2-11H,13H2,1H3,(H,25,27)
InChIKeyVITCAFQHAFIHAR-UHFFFAOYSA-N
MW437.84 g/mol
LogP4.81
Rot. Bonds7

About N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide

N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide (PubChem CID 18208967) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
PubChem CID18208967
Molecular FormulaC22H16ClN3O5
Molecular Weight437.84 g/mol
Exact Mass437.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C22H16ClN3O5/c1-30-18-7-3-14(4-8-18)19-11-17(26(28)29)6-9-21(19)31-13-22(27)25-16-5-2-15(12-24)20(23)10-16/h2-11H,13H2,1H3,(H,25,27)
InChIKeyVITCAFQHAFIHAR-UHFFFAOYSA-N
XLogP4.81
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396
N-(3-chloro-4-cyanophenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652495
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
2-(2-chloro-4-nitrophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 2513285
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide (CID 18208967) is N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide?
The InChIKey is VITCAFQHAFIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c1-30-18-7-3-14(4-8-18)19-11-17(26(28)29)6-9-21(19)31-13-22(27)25-16-5-2-15(12-24)20(23)10-16/h2-11H,13H2,1H3,(H,25,27).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide has a molecular weight of 437.84 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide is sourced from PubChem (CID 18208967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).