4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane

C14H19IO3 — CID 114773658

IUPAC4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane
SMILESCOc1ccc(COC2(CI)CCOCC2)cc1
InChIInChI=1S/C14H19IO3/c1-16-13-4-2-12(3-5-13)10-18-14(11-15)6-8-17-9-7-14/h2-5H,6-11H2,1H3
InChIKeyCTMPVHYYJJJYGK-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.20
Rot. Bonds5

About 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane

4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane (PubChem CID 114773658) has the molecular formula C14H19IO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane.

Molecular Properties

Compound Name4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane
PubChem CID114773658
Molecular FormulaC14H19IO3
Molecular Weight362.21 g/mol
Exact Mass362.04
IUPAC Name4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane
SMILESCOc1ccc(COC2(CI)CCOCC2)cc1
InChIInChI=1S/C14H19IO3/c1-16-13-4-2-12(3-5-13)10-18-14(11-15)6-8-17-9-7-14/h2-5H,6-11H2,1H3
InChIKeyCTMPVHYYJJJYGK-UHFFFAOYSA-N
XLogP3.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(iodomethyl)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 114773651
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
[4-[(4-fluorophenyl)methoxy]oxan-4-yl]methanamine
CID 65051707
4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane
CID 114774451
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-amine
CID 115295391
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517
(4-methoxyphenyl)methyl 2-[1-(iodomethyl)cyclopropyl]acetate
CID 159308487
(4-methoxyphenyl)methyl hypobromite
CID 166766888
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
1-(4-methoxyphenyl)-N-[[4-(2-phenylmethoxypropyl)oxan-4-yl]methyl]methanamine
CID 135133929
4-(4-methoxyphenyl)-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
CID 103903361
4-(4-methoxyphenyl)oxepan-4-ol
CID 65079083

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane?
The IUPAC name of 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane (CID 114773658) is 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane.
What is the SMILES notation for 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane?
The canonical SMILES for 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane is COc1ccc(COC2(CI)CCOCC2)cc1.
What is the InChIKey of 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane?
The InChIKey is CTMPVHYYJJJYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3/c1-16-13-4-2-12(3-5-13)10-18-14(11-15)6-8-17-9-7-14/h2-5H,6-11H2,1H3.
What are the key properties of 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane?
4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane has a molecular weight of 362.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane is sourced from PubChem (CID 114773658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).