1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene

C19H20I2O3 — CID 163688730

IUPAC1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene
SMILESCC(I)(I)Oc1cccc(OC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C19H20I2O3/c1-19(20,21)24-16-9-5-8-15(10-16)23-18-11-17(12-18)22-13-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3
InChIKeyJRDFYSFWRQWXHH-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.74
Rot. Bonds7

About 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene

1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene (PubChem CID 163688730) has the molecular formula C19H20I2O3 and a molecular weight of 550.17 g/mol. Its IUPAC name is 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene.

Molecular Properties

Compound Name1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene
PubChem CID163688730
Molecular FormulaC19H20I2O3
Molecular Weight550.17 g/mol
Exact Mass549.95
IUPAC Name1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene
SMILESCC(I)(I)Oc1cccc(OC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C19H20I2O3/c1-19(20,21)24-16-9-5-8-15(10-16)23-18-11-17(12-18)22-13-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3
InChIKeyJRDFYSFWRQWXHH-UHFFFAOYSA-N
XLogP5.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene?
The IUPAC name of 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene (CID 163688730) is 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene.
What is the SMILES notation for 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene?
The canonical SMILES for 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene is CC(I)(I)Oc1cccc(OC2CC(OCc3ccccc3)C2)c1.
What is the InChIKey of 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene?
The InChIKey is JRDFYSFWRQWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20I2O3/c1-19(20,21)24-16-9-5-8-15(10-16)23-18-11-17(12-18)22-13-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3.
What are the key properties of 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene?
1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene has a molecular weight of 550.17 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene is sourced from PubChem (CID 163688730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).