4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol

C26H36F2O7 — CID 162192945

IUPAC4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol
SMILESCC(C)Oc1cc(C(=O)O)cc(OC(C)C)c1F.CC(C)Oc1cc(CO)cc(OC(C)C)c1F
InChIInChI=1S/C13H17FO4.C13H19FO3/c1-7(2)17-10-5-9(13(15)16)6-11(12(10)14)18-8(3)4;1-8(2)16-11-5-10(7-15)6-12(13(11)14)17-9(3)4/h5-8H,1-4H3,(H,15,16);5-6,8-9,15H,7H2,1-4H3
InChIKeyZQODMDSJDKQETD-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.99
Rot. Bonds10

About 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol

4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol (PubChem CID 162192945) has the molecular formula C26H36F2O7 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol.

Molecular Properties

Compound Name4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol
PubChem CID162192945
Molecular FormulaC26H36F2O7
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Name4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol
SMILESCC(C)Oc1cc(C(=O)O)cc(OC(C)C)c1F.CC(C)Oc1cc(CO)cc(OC(C)C)c1F
InChIInChI=1S/C13H17FO4.C13H19FO3/c1-7(2)17-10-5-9(13(15)16)6-11(12(10)14)18-8(3)4;1-8(2)16-11-5-10(7-15)6-12(13(11)14)17-9(3)4/h5-8H,1-4H3,(H,15,16);5-6,8-9,15H,7H2,1-4H3
InChIKeyZQODMDSJDKQETD-UHFFFAOYSA-N
XLogP5.99
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol?
The IUPAC name of 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol (CID 162192945) is 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol.
What is the SMILES notation for 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol?
The canonical SMILES for 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol is CC(C)Oc1cc(C(=O)O)cc(OC(C)C)c1F.CC(C)Oc1cc(CO)cc(OC(C)C)c1F.
What is the InChIKey of 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol?
The InChIKey is ZQODMDSJDKQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4.C13H19FO3/c1-7(2)17-10-5-9(13(15)16)6-11(12(10)14)18-8(3)4;1-8(2)16-11-5-10(7-15)6-12(13(11)14)17-9(3)4/h5-8H,1-4H3,(H,15,16);5-6,8-9,15H,7H2,1-4H3.
What are the key properties of 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol?
4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol has a molecular weight of 498.56 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol is sourced from PubChem (CID 162192945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).