2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide

C21H22ClFN2O4 — CID 18277585

IUPAC2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H22ClFN2O4/c22-19-12-18(25(27)28)10-11-20(19)29-14-21(26)24(17-4-2-1-3-5-17)13-15-6-8-16(23)9-7-15/h6-12,17H,1-5,13-14H2
InChIKeyBUPXVMNTVREWEU-UHFFFAOYSA-N
MW420.87 g/mol
LogP5.13
Rot. Bonds7

About 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide

2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 18277585) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID18277585
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H22ClFN2O4/c22-19-12-18(25(27)28)10-11-20(19)29-14-21(26)24(17-4-2-1-3-5-17)13-15-6-8-16(23)9-7-15/h6-12,17H,1-5,13-14H2
InChIKeyBUPXVMNTVREWEU-UHFFFAOYSA-N
XLogP5.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-nitrophenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8587517
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7505892
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2569224
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531369
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199669
2-(3-chloro-4-fluorophenoxy)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]acetamide
CID 55555870
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7865889
2-(2-chloro-4-nitrophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7865886
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide (CID 18277585) is 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is BUPXVMNTVREWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c22-19-12-18(25(27)28)10-11-20(19)29-14-21(26)24(17-4-2-1-3-5-17)13-15-6-8-16(23)9-7-15/h6-12,17H,1-5,13-14H2.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 420.87 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 18277585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).