4-(1-carboxyethoxy)-3,5-difluorobenzoic acid

C10H8F2O5 — CID 79892067

IUPAC4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
SMILESCC(Oc1c(F)cc(C(=O)O)cc1F)C(=O)O
InChIInChI=1S/C10H8F2O5/c1-4(9(13)14)17-8-6(11)2-5(10(15)16)3-7(8)12/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyFSMAOIWTGCYZGP-UHFFFAOYSA-N
MW246.16 g/mol
LogP1.51
Rot. Bonds4

About 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid

4-(1-carboxyethoxy)-3,5-difluorobenzoic acid (PubChem CID 79892067) has the molecular formula C10H8F2O5 and a molecular weight of 246.16 g/mol. Its IUPAC name is 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
PubChem CID79892067
Molecular FormulaC10H8F2O5
Molecular Weight246.16 g/mol
Exact Mass246.03
IUPAC Name4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
SMILESCC(Oc1c(F)cc(C(=O)O)cc1F)C(=O)O
InChIInChI=1S/C10H8F2O5/c1-4(9(13)14)17-8-6(11)2-5(10(15)16)3-7(8)12/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyFSMAOIWTGCYZGP-UHFFFAOYSA-N
XLogP1.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
CID 63460686
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
CID 138686178
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid (CID 79892067) is 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid is CC(Oc1c(F)cc(C(=O)O)cc1F)C(=O)O.
What is the InChIKey of 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid?
The InChIKey is FSMAOIWTGCYZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O5/c1-4(9(13)14)17-8-6(11)2-5(10(15)16)3-7(8)12/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid?
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid has a molecular weight of 246.16 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethoxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 79892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).