methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C21H26ClF2NO5 — CID 146192970

IUPACmethyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO5/c1-11-15(19(26)27-3)8-16(22)18-17(11)29-21(2,30-18)12-4-6-13(7-5-12)25-9-14(10-25)28-20(23)24/h8,12-14,20H,4-7,9-10H2,1-3H3
InChIKeyFKTIPNDSWJWMNZ-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.40
Rot. Bonds5

About methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 146192970) has the molecular formula C21H26ClF2NO5 and a molecular weight of 445.89 g/mol. Its IUPAC name is methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID146192970
Molecular FormulaC21H26ClF2NO5
Molecular Weight445.89 g/mol
Exact Mass445.15
IUPAC Namemethyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO5/c1-11-15(19(26)27-3)8-16(22)18-17(11)29-21(2,30-18)12-4-6-13(7-5-12)25-9-14(10-25)28-20(23)24/h8,12-14,20H,4-7,9-10H2,1-3H3
InChIKeyFKTIPNDSWJWMNZ-UHFFFAOYSA-N
XLogP4.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 146192970) is methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is FKTIPNDSWJWMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2NO5/c1-11-15(19(26)27-3)8-16(22)18-17(11)29-21(2,30-18)12-4-6-13(7-5-12)25-9-14(10-25)28-20(23)24/h8,12-14,20H,4-7,9-10H2,1-3H3.
What are the key properties of methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 445.89 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).