4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C24H24F2O4 — CID 118517488

IUPAC4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(F)c2F)cc1
InChIInChI=1S/C24H24F2O4/c25-21-3-1-2-18(23(21)26)14-19(27)11-9-16-10-13-22(28)20(16)12-6-15-4-7-17(8-5-15)24(29)30/h1-5,7-9,11,16,19-20,27H,6,10,12-14H2,(H,29,30)/b11-9+/t16-,19?,20+/m0/s1
InChIKeyZHIYYJVFRSDGIT-SATSMNEMSA-N
MW414.45 g/mol
LogP4.35
Rot. Bonds8

About 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517488) has the molecular formula C24H24F2O4 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517488
Molecular FormulaC24H24F2O4
Molecular Weight414.45 g/mol
Exact Mass414.16
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(F)c2F)cc1
InChIInChI=1S/C24H24F2O4/c25-21-3-1-2-18(23(21)26)14-19(27)11-9-16-10-13-22(28)20(16)12-6-15-4-7-17(8-5-15)24(29)30/h1-5,7-9,11,16,19-20,27H,6,10,12-14H2,(H,29,30)/b11-9+/t16-,19?,20+/m0/s1
InChIKeyZHIYYJVFRSDGIT-SATSMNEMSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
3',5'-Difluorobiphenyl-4-carboxylic acid
CID 5288193
AC55649
CID 1714884
4-(4-Fluorophenyl)benzoic acid
CID 2782689
4-Cyclohexylbenzoic acid
CID 88337
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
2',6'-Difluorobiphenyl-4-carboxylic acid
CID 5327159
4-(2-Benzoylvinyl)benzoic acid
CID 5981188
4-Benzoylbenzoic acid
CID 69147
4-(4-Hexylphenyl)benzoic Acid
CID 13554588
4-(2-Oxo-2-phenylacetyl)benzoic acid
CID 2385968

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517488) is 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(F)c2F)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is ZHIYYJVFRSDGIT-SATSMNEMSA-N. The full InChI is InChI=1S/C24H24F2O4/c25-21-3-1-2-18(23(21)26)14-19(27)11-9-16-10-13-22(28)20(16)12-6-15-4-7-17(8-5-15)24(29)30/h1-5,7-9,11,16,19-20,27H,6,10,12-14H2,(H,29,30)/b11-9+/t16-,19?,20+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[(E)-4-(2,3-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).