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

C25H25F3O5 — CID 23074271

IUPAC2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H25F3O5/c1-16-18(15-22(32-16)17-6-8-19(9-7-17)25(26,27)28)5-4-14-31-20-10-12-21(13-11-20)33-24(2,3)23(29)30/h6-13,15H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyDQNNNCBOMLSLGQ-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.53
Rot. Bonds9

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

2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid (PubChem CID 23074271) has the molecular formula C25H25F3O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
PubChem CID23074271
Molecular FormulaC25H25F3O5
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H25F3O5/c1-16-18(15-22(32-16)17-6-8-19(9-7-17)25(26,27)28)5-4-14-31-20-10-12-21(13-11-20)33-24(2,3)23(29)30/h6-13,15H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyDQNNNCBOMLSLGQ-UHFFFAOYSA-N
XLogP6.53
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid
CID 23074326
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
ethyl 2-methyl-2-[4-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethenyl]phenoxy]propanoate
CID 68833406
[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methanamine
CID 121237669
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid
CID 68619060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid (CID 23074271) is 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid?
The InChIKey is DQNNNCBOMLSLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5/c1-16-18(15-22(32-16)17-6-8-19(9-7-17)25(26,27)28)5-4-14-31-20-10-12-21(13-11-20)33-24(2,3)23(29)30/h6-13,15H,4-5,14H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid has a molecular weight of 462.46 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 23074271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).