N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C22H27ClN2O4 — CID 19173109

IUPACN-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-21(2,3)14-22(4,5)15-6-9-17(10-7-15)29-13-20(26)24-16-8-11-18(23)19(12-16)25(27)28/h6-12H,13-14H2,1-5H3,(H,24,26)
InChIKeyVMCLQKYCDOHECB-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.98
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 19173109) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID19173109
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-21(2,3)14-22(4,5)15-6-9-17(10-7-15)29-13-20(26)24-16-8-11-18(23)19(12-16)25(27)28/h6-12H,13-14H2,1-5H3,(H,24,26)
InChIKeyVMCLQKYCDOHECB-UHFFFAOYSA-N
XLogP5.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.98
H-Bond Donors ≤ 51
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

N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19171329
N-(4-chloro-3-nitrophenyl)-2-(4-propylphenoxy)acetamide
CID 19173108
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245
methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695259
N-(4-chloro-3-nitrophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 7707047
N-(4-chloro-3-nitrophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108512763
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate
CID 29183038
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 19173109) is N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is VMCLQKYCDOHECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-21(2,3)14-22(4,5)15-6-9-17(10-7-15)29-13-20(26)24-16-8-11-18(23)19(12-16)25(27)28/h6-12H,13-14H2,1-5H3,(H,24,26).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 418.92 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19173109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).