1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene

C12H14ClIO2 — CID 104675688

IUPAC1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
SMILESCCOC1C(Cl)CC1Oc1ccc(I)cc1
InChIInChI=1S/C12H14ClIO2/c1-2-15-12-10(13)7-11(12)16-9-5-3-8(14)4-6-9/h3-6,10-12H,2,7H2,1H3
InChIKeyVQNFRNOARGRMOI-UHFFFAOYSA-N
MW352.60 g/mol
LogP3.45
Rot. Bonds4

About 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene

1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene (PubChem CID 104675688) has the molecular formula C12H14ClIO2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
PubChem CID104675688
Molecular FormulaC12H14ClIO2
Molecular Weight352.60 g/mol
Exact Mass351.97
IUPAC Name1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
SMILESCCOC1C(Cl)CC1Oc1ccc(I)cc1
InChIInChI=1S/C12H14ClIO2/c1-2-15-12-10(13)7-11(12)16-9-5-3-8(14)4-6-9/h3-6,10-12H,2,7H2,1H3
InChIKeyVQNFRNOARGRMOI-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene?
The IUPAC name of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene (CID 104675688) is 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene.
What is the SMILES notation for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene?
The canonical SMILES for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene is CCOC1C(Cl)CC1Oc1ccc(I)cc1.
What is the InChIKey of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene?
The InChIKey is VQNFRNOARGRMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIO2/c1-2-15-12-10(13)7-11(12)16-9-5-3-8(14)4-6-9/h3-6,10-12H,2,7H2,1H3.
What are the key properties of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene?
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene has a molecular weight of 352.60 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene is sourced from PubChem (CID 104675688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).