methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C19H25BrClNO4 — CID 153367386

IUPACmethyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(Cl)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H25BrClNO4/c1-10-13(18(23)24-5)14(20)15(21)17-16(10)25-19(2,26-17)11-6-8-12(9-7-11)22(3)4/h11-12H,6-9H2,1-5H3
InChIKeyGAADVQXFYNVWMN-UHFFFAOYSA-N
MW446.77 g/mol
LogP4.81
Rot. Bonds3

About methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 153367386) has the molecular formula C19H25BrClNO4 and a molecular weight of 446.77 g/mol. Its IUPAC name is methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID153367386
Molecular FormulaC19H25BrClNO4
Molecular Weight446.77 g/mol
Exact Mass445.07
IUPAC Namemethyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(Cl)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C19H25BrClNO4/c1-10-13(18(23)24-5)14(20)15(21)17-16(10)25-19(2,26-17)11-6-8-12(9-7-11)22(3)4/h11-12H,6-9H2,1-5H3
InChIKeyGAADVQXFYNVWMN-UHFFFAOYSA-N
XLogP4.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 153367386) is methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(Cl)c1Br)OC(C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is GAADVQXFYNVWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrClNO4/c1-10-13(18(23)24-5)14(20)15(21)17-16(10)25-19(2,26-17)11-6-8-12(9-7-11)22(3)4/h11-12H,6-9H2,1-5H3.
What are the key properties of methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 446.77 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 153367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).