7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

C21H28BrNO6 — CID 126481922

IUPAC7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyWEPOLJJJWNGGLG-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.03
Rot. Bonds3

About 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481922) has the molecular formula C21H28BrNO6 and a molecular weight of 470.36 g/mol. Its IUPAC name is 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481922
Molecular FormulaC21H28BrNO6
Molecular Weight470.36 g/mol
Exact Mass469.11
IUPAC Name7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyWEPOLJJJWNGGLG-UHFFFAOYSA-N
XLogP5.03
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 126481922) is 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is WEPOLJJJWNGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 470.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).