2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

C21H21ClN2O4 — CID 31060775

IUPAC2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-11(2)15-9-17(22)12(3)7-18(15)28-10-19(25)23-13-5-6-14-16(8-13)21(27)24(4)20(14)26/h5-9,11H,10H2,1-4H3,(H,23,25)
InChIKeyVVTCEUPLDWTCEB-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.02
Rot. Bonds5

About 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 31060775) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
PubChem CID31060775
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-11(2)15-9-17(22)12(3)7-18(15)28-10-19(25)23-13-5-6-14-16(8-13)21(27)24(4)20(14)26/h5-9,11H,10H2,1-4H3,(H,23,25)
InChIKeyVVTCEUPLDWTCEB-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26907016
N-(4-bromo-3-methylphenyl)-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7959173
2-(2-chloro-4-fluorophenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32744375
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 35342822
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 71708390
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 4801402
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7973800
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 4842618
N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-2,2-diphenylacetohydrazide
CID 2311623
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 75403613
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26210021

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (CID 31060775) is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is Cc1cc(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C(C)C)cc1Cl.
What is the InChIKey of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The InChIKey is VVTCEUPLDWTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-11(2)15-9-17(22)12(3)7-18(15)28-10-19(25)23-13-5-6-14-16(8-13)21(27)24(4)20(14)26/h5-9,11H,10H2,1-4H3,(H,23,25).
What are the key properties of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 400.86 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 31060775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).