4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid

C17H13F3O4 — CID 175696041

IUPAC4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)cc(OCC(F)F)cc1C=Cc1ccc(F)cc1
InChIInChI=1S/C17H13F3O4/c18-12-5-2-10(3-6-12)1-4-11-7-13(24-9-15(19)20)8-14(21)16(11)17(22)23/h1-8,15,21H,9H2,(H,22,23)
InChIKeyVIAMCLJYDQISEK-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.04
Rot. Bonds6

About 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid

4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid (PubChem CID 175696041) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
PubChem CID175696041
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)cc(OCC(F)F)cc1C=Cc1ccc(F)cc1
InChIInChI=1S/C17H13F3O4/c18-12-5-2-10(3-6-12)1-4-11-7-13(24-9-15(19)20)8-14(21)16(11)17(22)23/h1-8,15,21H,9H2,(H,22,23)
InChIKeyVIAMCLJYDQISEK-UHFFFAOYSA-N
XLogP4.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426319
methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207569
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
CID 10061771
2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid
CID 122183158
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
CID 163207634
4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
CID 175207108
4-(2-fluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-3-methylbenzoic acid
CID 175426387
methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
CID 175426375
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid (CID 175696041) is 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid is O=C(O)c1c(O)cc(OCC(F)F)cc1C=Cc1ccc(F)cc1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid?
The InChIKey is VIAMCLJYDQISEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c18-12-5-2-10(3-6-12)1-4-11-7-13(24-9-15(19)20)8-14(21)16(11)17(22)23/h1-8,15,21H,9H2,(H,22,23).
What are the key properties of 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid?
4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid has a molecular weight of 338.28 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid is sourced from PubChem (CID 175696041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).