1-tert-butyl-4-iodo-2,5-dimethoxybenzene

C12H17IO2 — CID 18788666

IUPAC1-tert-butyl-4-iodo-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)cc1I
InChIInChI=1S/C12H17IO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3
InChIKeyNEHMRXFLXJZUNB-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.61
Rot. Bonds2

About 1-tert-butyl-4-iodo-2,5-dimethoxybenzene

1-tert-butyl-4-iodo-2,5-dimethoxybenzene (PubChem CID 18788666) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-tert-butyl-4-iodo-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-4-iodo-2,5-dimethoxybenzene
PubChem CID18788666
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Name1-tert-butyl-4-iodo-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)cc1I
InChIInChI=1S/C12H17IO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3
InChIKeyNEHMRXFLXJZUNB-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(2-iodopropan-2-yl)-4-methoxyphenol
CID 126635060
4-tert-butyl-5-methoxy-2-methylaniline
CID 59687322
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
1,2-ditert-butyl-4-methoxy-5-methylbenzene
CID 90688741
4-iodo-2,5-dimethoxyphenol
CID 10850321
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
1-bromo-5-tert-butyl-2-ethyl-4-methoxybenzene
CID 59309470
1-tert-butyl-2,3,4,5-tetramethoxybenzene
CID 101460863
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
2-bromo-6-tert-butyl-3-fluoro-4-methoxyaniline
CID 150216828
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
CID 177095864
4-tert-butyl-2-chloro-5-methoxypyridine
CID 177108888

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-iodo-2,5-dimethoxybenzene?
The IUPAC name of 1-tert-butyl-4-iodo-2,5-dimethoxybenzene (CID 18788666) is 1-tert-butyl-4-iodo-2,5-dimethoxybenzene.
What is the SMILES notation for 1-tert-butyl-4-iodo-2,5-dimethoxybenzene?
The canonical SMILES for 1-tert-butyl-4-iodo-2,5-dimethoxybenzene is COc1cc(C(C)(C)C)c(OC)cc1I.
What is the InChIKey of 1-tert-butyl-4-iodo-2,5-dimethoxybenzene?
The InChIKey is NEHMRXFLXJZUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-4-iodo-2,5-dimethoxybenzene?
1-tert-butyl-4-iodo-2,5-dimethoxybenzene has a molecular weight of 320.17 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-iodo-2,5-dimethoxybenzene is sourced from PubChem (CID 18788666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).