(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C21H18Cl2F3NO5 — CID 3503905

IUPAC(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1C
InChIInChI=1S/C21H18Cl2F3NO5/c1-9(2)12-6-13(11(4)28)10(3)5-16(12)30-19(29)27-21(20(24,25)26)31-17-7-14(22)15(23)8-18(17)32-21/h5-9H,1-4H3,(H,27,29)
InChIKeyHPSILWHJOGYASO-UHFFFAOYSA-N
MW492.28 g/mol
LogP6.40
Rot. Bonds4

About (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3503905) has the molecular formula C21H18Cl2F3NO5 and a molecular weight of 492.28 g/mol. Its IUPAC name is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3503905
Molecular FormulaC21H18Cl2F3NO5
Molecular Weight492.28 g/mol
Exact Mass491.05
IUPAC Name(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1C
InChIInChI=1S/C21H18Cl2F3NO5/c1-9(2)12-6-13(11(4)28)10(3)5-16(12)30-19(29)27-21(20(24,25)26)31-17-7-14(22)15(23)8-18(17)32-21/h5-9H,1-4H3,(H,27,29)
InChIKeyHPSILWHJOGYASO-UHFFFAOYSA-N
XLogP6.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 56.40
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-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3503905) is (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1C.
What is the InChIKey of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is HPSILWHJOGYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO5/c1-9(2)12-6-13(11(4)28)10(3)5-16(12)30-19(29)27-21(20(24,25)26)31-17-7-14(22)15(23)8-18(17)32-21/h5-9H,1-4H3,(H,27,29).
What are the key properties of (4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 492.28 g/mol, XLogP of 6.40, 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-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3503905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).