2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid

C23H21F3O4 — CID 23074326

IUPAC2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H21F3O4/c1-15-18(3-2-12-29-20-10-4-16(5-11-20)13-22(27)28)14-21(30-15)17-6-8-19(9-7-17)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,27,28)
InChIKeyAPLJONRTMFZCMP-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.91
Rot. Bonds8

About 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid

2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid (PubChem CID 23074326) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid
PubChem CID23074326
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H21F3O4/c1-15-18(3-2-12-29-20-10-4-16(5-11-20)13-22(27)28)14-21(30-15)17-6-8-19(9-7-17)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,27,28)
InChIKeyAPLJONRTMFZCMP-UHFFFAOYSA-N
XLogP5.91
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
CID 23074271
[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methanamine
CID 121237669
3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
CID 68833126
2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]acetonitrile
CID 23074381
2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
CID 141137441
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
1-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethanone
CID 23074393
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid (CID 23074326) is 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid?
The InChIKey is APLJONRTMFZCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-15-18(3-2-12-29-20-10-4-16(5-11-20)13-22(27)28)14-21(30-15)17-6-8-19(9-7-17)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid?
2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid has a molecular weight of 418.41 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 23074326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).