methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate

C19H25IO4 — CID 172571454

IUPACmethyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COC1CC2(C(C)C)OC1(C)CC2I
InChIInChI=1S/C19H25IO4/c1-12(2)19-10-16(18(3,24-19)9-15(19)20)23-11-13-7-5-6-8-14(13)17(21)22-4/h5-8,12,15-16H,9-11H2,1-4H3
InChIKeyFJSJDLXNKOOJSF-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.14
Rot. Bonds5

About methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate

methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate (PubChem CID 172571454) has the molecular formula C19H25IO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate
PubChem CID172571454
Molecular FormulaC19H25IO4
Molecular Weight444.31 g/mol
Exact Mass444.08
IUPAC Namemethyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COC1CC2(C(C)C)OC1(C)CC2I
InChIInChI=1S/C19H25IO4/c1-12(2)19-10-16(18(3,24-19)9-15(19)20)23-11-13-7-5-6-8-14(13)17(21)22-4/h5-8,12,15-16H,9-11H2,1-4H3
InChIKeyFJSJDLXNKOOJSF-UHFFFAOYSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate?
The IUPAC name of methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate (CID 172571454) is methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate is COC(=O)c1ccccc1COC1CC2(C(C)C)OC1(C)CC2I.
What is the InChIKey of methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate?
The InChIKey is FJSJDLXNKOOJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO4/c1-12(2)19-10-16(18(3,24-19)9-15(19)20)23-11-13-7-5-6-8-14(13)17(21)22-4/h5-8,12,15-16H,9-11H2,1-4H3.
What are the key properties of methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate?
methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate has a molecular weight of 444.31 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 172571454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).