2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid

C24H19F3O5 — CID 16743270

IUPAC2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid
SMILESCCCc1ccc(-c2ccc(C(Oc3cc(F)c(F)c(F)c3)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C24H19F3O5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(22(28)29,23(30)31)32-18-12-19(25)21(27)20(26)13-18/h4-13H,2-3H2,1H3,(H,28,29)(H,30,31)
InChIKeyHLMWYTUPQDZNIM-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.17
Rot. Bonds8

About 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid

2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid (PubChem CID 16743270) has the molecular formula C24H19F3O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid.

Molecular Properties

Compound Name2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid
PubChem CID16743270
Molecular FormulaC24H19F3O5
Molecular Weight444.41 g/mol
Exact Mass444.12
IUPAC Name2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid
SMILESCCCc1ccc(-c2ccc(C(Oc3cc(F)c(F)c(F)c3)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C24H19F3O5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(22(28)29,23(30)31)32-18-12-19(25)21(27)20(26)13-18/h4-13H,2-3H2,1H3,(H,28,29)(H,30,31)
InChIKeyHLMWYTUPQDZNIM-UHFFFAOYSA-N
XLogP5.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180290
5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 89280338
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
CID 22886764

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid?
The IUPAC name of 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid (CID 16743270) is 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid.
What is the SMILES notation for 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid?
The canonical SMILES for 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid is CCCc1ccc(-c2ccc(C(Oc3cc(F)c(F)c(F)c3)(C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid?
The InChIKey is HLMWYTUPQDZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(22(28)29,23(30)31)32-18-12-19(25)21(27)20(26)13-18/h4-13H,2-3H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid?
2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid has a molecular weight of 444.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid is sourced from PubChem (CID 16743270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).