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

C21H19ClF3NO5 — CID 4986342

IUPAC(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1C
InChIInChI=1S/C21H19ClF3NO5/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)
InChIKeyWPCKVYBFZIUKOL-UHFFFAOYSA-N
MW457.83 g/mol
LogP5.75
Rot. Bonds4

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

(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 4986342) has the molecular formula C21H19ClF3NO5 and a molecular weight of 457.83 g/mol. Its IUPAC name is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID4986342
Molecular FormulaC21H19ClF3NO5
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1C
InChIInChI=1S/C21H19ClF3NO5/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)
InChIKeyWPCKVYBFZIUKOL-UHFFFAOYSA-N
XLogP5.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 4986342) is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1C.
What is the InChIKey of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is WPCKVYBFZIUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO5/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-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 457.83 g/mol, XLogP of 5.75, 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-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 4986342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).