[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol

C13H17IO3 — CID 176847894

IUPAC[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol
SMILESCc1cc(CO)cc(I)c1OC1CCCCO1
InChIInChI=1S/C13H17IO3/c1-9-6-10(8-15)7-11(14)13(9)17-12-4-2-3-5-16-12/h6-7,12,15H,2-5,8H2,1H3
InChIKeyGWTGLSSOCGUMGV-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.00
Rot. Bonds3

About [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol

[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol (PubChem CID 176847894) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol.

Molecular Properties

Compound Name[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol
PubChem CID176847894
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol
SMILESCc1cc(CO)cc(I)c1OC1CCCCO1
InChIInChI=1S/C13H17IO3/c1-9-6-10(8-15)7-11(14)13(9)17-12-4-2-3-5-16-12/h6-7,12,15H,2-5,8H2,1H3
InChIKeyGWTGLSSOCGUMGV-UHFFFAOYSA-N
XLogP3.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-6-methyl-4-(oxan-2-yloxy)phenol
CID 166783804
[3-chloro-5-(oxan-2-yloxy)phenyl]methanol
CID 15631342
[5-(oxan-2-yloxy)-3-pyridinyl]methanol
CID 168916657
2-(2,4-dimethyl-6-phenylphenoxy)oxane
CID 159035357
2-(3,4-dimethylphenoxy)oxane
CID 10987441
[4-(cyclobutylmethoxy)-3,5-dimethylphenyl]methanol
CID 65457601
2-(2,5-dimethylphenoxy)oxane
CID 15305690
(2S)-2-(2,6-dibromo-4-methoxyphenoxy)oxane
CID 125483390
[4-borono-2,5-bis(oxan-2-yloxy)phenyl]boronic acid
CID 25242206
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
[2-ethoxy-5-[(2R)-oxan-2-yl]oxyphenyl]methanol
CID 99717398
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274

Frequently Asked Questions

What is the IUPAC name of [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol?
The IUPAC name of [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol (CID 176847894) is [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol.
What is the SMILES notation for [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol?
The canonical SMILES for [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol is Cc1cc(CO)cc(I)c1OC1CCCCO1.
What is the InChIKey of [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol?
The InChIKey is GWTGLSSOCGUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-9-6-10(8-15)7-11(14)13(9)17-12-4-2-3-5-16-12/h6-7,12,15H,2-5,8H2,1H3.
What are the key properties of [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol?
[3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol has a molecular weight of 348.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-5-methyl-4-(oxan-2-yloxy)phenyl]methanol is sourced from PubChem (CID 176847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).