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

C21H26ClFINO5 — CID 146200917

IUPACmethyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)I)C3)CC1)O2
InChIInChI=1S/C21H26ClFINO5/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
InChIKeySTSTXCQLTCUNHB-UHFFFAOYSA-N
MW553.80 g/mol
LogP4.87
Rot. Bonds5

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

methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 146200917) has the molecular formula C21H26ClFINO5 and a molecular weight of 553.80 g/mol. Its IUPAC name is methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID146200917
Molecular FormulaC21H26ClFINO5
Molecular Weight553.80 g/mol
Exact Mass553.05
IUPAC Namemethyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)I)C3)CC1)O2
InChIInChI=1S/C21H26ClFINO5/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
InChIKeySTSTXCQLTCUNHB-UHFFFAOYSA-N
XLogP4.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.80
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 146200917) is methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]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)I)C3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is STSTXCQLTCUNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFINO5/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-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 553.80 g/mol, XLogP of 4.87, 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-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146200917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).