3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H7F5O3 — CID 90828844

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1=O
InChIInChI=1S/C13H7F5O3/c1-3(2)21-13-5(11(19)12(13)20)4-6(14)8(16)10(18)9(17)7(4)15/h3H,1-2H3
InChIKeyYKHQWQQGRCZALR-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.43
Rot. Bonds3

About 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 90828844) has the molecular formula C13H7F5O3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID90828844
Molecular FormulaC13H7F5O3
Molecular Weight306.19 g/mol
Exact Mass306.03
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1=O
InChIInChI=1S/C13H7F5O3/c1-3(2)21-13-5(11(19)12(13)20)4-6(14)8(16)10(18)9(17)7(4)15/h3H,1-2H3
InChIKeyYKHQWQQGRCZALR-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 90828844) is 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1=O.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is YKHQWQQGRCZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5O3/c1-3(2)21-13-5(11(19)12(13)20)4-6(14)8(16)10(18)9(17)7(4)15/h3H,1-2H3.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 306.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90828844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).