4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid

C12H14F2O4 — CID 103487163

IUPAC4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
SMILESCCOCC(C)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H14F2O4/c1-3-17-6-7(2)18-11-9(13)4-8(12(15)16)5-10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyQJEQHZPXRNFBMH-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.47
Rot. Bonds6

About 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid

4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid (PubChem CID 103487163) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
PubChem CID103487163
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
SMILESCCOCC(C)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H14F2O4/c1-3-17-6-7(2)18-11-9(13)4-8(12(15)16)5-10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyQJEQHZPXRNFBMH-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid (CID 103487163) is 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid is CCOCC(C)Oc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid?
The InChIKey is QJEQHZPXRNFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-3-17-6-7(2)18-11-9(13)4-8(12(15)16)5-10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid?
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid has a molecular weight of 260.24 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 103487163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).