3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H11IO3 — CID 71347146

IUPAC3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(-c2ccc(I)cc2)c(=O)c1=O
InChIInChI=1S/C13H11IO3/c1-7(2)17-13-10(11(15)12(13)16)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyLXGOBFFBGXVOCI-UHFFFAOYSA-N
MW342.13 g/mol
LogP2.34
Rot. Bonds3

About 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 71347146) has the molecular formula C13H11IO3 and a molecular weight of 342.13 g/mol. Its IUPAC name is 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID71347146
Molecular FormulaC13H11IO3
Molecular Weight342.13 g/mol
Exact Mass341.98
IUPAC Name3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(-c2ccc(I)cc2)c(=O)c1=O
InChIInChI=1S/C13H11IO3/c1-7(2)17-13-10(11(15)12(13)16)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyLXGOBFFBGXVOCI-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 71347146) is 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(-c2ccc(I)cc2)c(=O)c1=O.
What is the InChIKey of 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is LXGOBFFBGXVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO3/c1-7(2)17-13-10(11(15)12(13)16)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 342.13 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71347146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).