methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C22H29FINO6 — CID 166610282

IUPACmethyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1I)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H29FINO6/c1-11-14(19(26)28-6)16(24)15(23)18-17(11)29-22(5,30-18)12-7-9-13(10-8-12)25-20(27)31-21(2,3)4/h12-13H,7-10H2,1-6H3,(H,25,27)
InChIKeyFMQHCYHCLZUVMS-UHFFFAOYSA-N
MW549.38 g/mol
LogP5.10
Rot. Bonds3

About methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 166610282) has the molecular formula C22H29FINO6 and a molecular weight of 549.38 g/mol. Its IUPAC name is methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID166610282
Molecular FormulaC22H29FINO6
Molecular Weight549.38 g/mol
Exact Mass549.10
IUPAC Namemethyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1I)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C22H29FINO6/c1-11-14(19(26)28-6)16(24)15(23)18-17(11)29-22(5,30-18)12-7-9-13(10-8-12)25-20(27)31-21(2,3)4/h12-13H,7-10H2,1-6H3,(H,25,27)
InChIKeyFMQHCYHCLZUVMS-UHFFFAOYSA-N
XLogP5.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 166610282) is methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(F)c1I)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is FMQHCYHCLZUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FINO6/c1-11-14(19(26)28-6)16(24)15(23)18-17(11)29-22(5,30-18)12-7-9-13(10-8-12)25-20(27)31-21(2,3)4/h12-13H,7-10H2,1-6H3,(H,25,27).
What are the key properties of methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 549.38 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-6-iodo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166610282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).