(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C21H19Cl4NO5 — CID 21205272

IUPAC(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1C
InChIInChI=1S/C21H19Cl4NO5/c1-10(2)14-9-15(12(4)27)11(3)7-17(14)29-19(28)26-21(20(23,24)25)30-16-6-5-13(22)8-18(16)31-21/h5-10H,1-4H3,(H,26,28)
InChIKeyWXONJUFYZSZXLN-UHFFFAOYSA-N
MW507.20 g/mol
LogP6.56
Rot. Bonds4

About (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 21205272) has the molecular formula C21H19Cl4NO5 and a molecular weight of 507.20 g/mol. Its IUPAC name is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID21205272
Molecular FormulaC21H19Cl4NO5
Molecular Weight507.20 g/mol
Exact Mass505.00
IUPAC Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1C
InChIInChI=1S/C21H19Cl4NO5/c1-10(2)14-9-15(12(4)27)11(3)7-17(14)29-19(28)26-21(20(23,24)25)30-16-6-5-13(22)8-18(16)31-21/h5-10H,1-4H3,(H,26,28)
InChIKeyWXONJUFYZSZXLN-UHFFFAOYSA-N
XLogP6.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.20
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025018
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025017
methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 2303951
methyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 5023924
(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2319123
1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
CID 1242923
N-(3-chloro-4-fluorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100713672
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 3242697
N-(3,5-dichlorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100712843
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 21205272) is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1C.
What is the InChIKey of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is WXONJUFYZSZXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl4NO5/c1-10(2)14-9-15(12(4)27)11(3)7-17(14)29-19(28)26-21(20(23,24)25)30-16-6-5-13(22)8-18(16)31-21/h5-10H,1-4H3,(H,26,28).
What are the key properties of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 507.20 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 21205272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).