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

C20H24ClF2NO5 — CID 146193002

IUPAC7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C20H24ClF2NO5/c1-10-14(18(25)26)7-15(21)17-16(10)28-20(2,29-17)11-3-5-12(6-4-11)24-8-13(9-24)27-19(22)23/h7,11-13,19H,3-6,8-9H2,1-2H3,(H,25,26)
InChIKeyMUAYXWYLFPHWSP-UHFFFAOYSA-N
MW431.86 g/mol
LogP4.32
Rot. Bonds5

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

7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 146193002) has the molecular formula C20H24ClF2NO5 and a molecular weight of 431.86 g/mol. Its IUPAC name is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID146193002
Molecular FormulaC20H24ClF2NO5
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Name7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C20H24ClF2NO5/c1-10-14(18(25)26)7-15(21)17-16(10)28-20(2,29-17)11-3-5-12(6-4-11)24-8-13(9-24)27-19(22)23/h7,11-13,19H,3-6,8-9H2,1-2H3,(H,25,26)
InChIKeyMUAYXWYLFPHWSP-UHFFFAOYSA-N
XLogP4.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 146193002) is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is MUAYXWYLFPHWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2NO5/c1-10-14(18(25)26)7-15(21)17-16(10)28-20(2,29-17)11-3-5-12(6-4-11)24-8-13(9-24)27-19(22)23/h7,11-13,19H,3-6,8-9H2,1-2H3,(H,25,26).
What are the key properties of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 431.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 146193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).