2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid

C22H21F3O5 — CID 11618671

IUPAC2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
SMILESCc1cc(OCCC#Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H21F3O5/c1-15-14-18(11-12-19(15)30-21(2,3)20(26)27)28-13-5-4-6-16-7-9-17(10-8-16)29-22(23,24)25/h7-12,14H,5,13H2,1-3H3,(H,26,27)
InChIKeySVTXQAUDUBQQOM-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.96
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid (PubChem CID 11618671) has the molecular formula C22H21F3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
PubChem CID11618671
Molecular FormulaC22H21F3O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
SMILESCc1cc(OCCC#Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H21F3O5/c1-15-14-18(11-12-19(15)30-21(2,3)20(26)27)28-13-5-4-6-16-7-9-17(10-8-16)29-22(23,24)25/h7-12,14H,5,13H2,1-3H3,(H,26,27)
InChIKeySVTXQAUDUBQQOM-UHFFFAOYSA-N
XLogP4.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid (CID 11618671) is 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid is Cc1cc(OCCC#Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid?
The InChIKey is SVTXQAUDUBQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O5/c1-15-14-18(11-12-19(15)30-21(2,3)20(26)27)28-13-5-4-6-16-7-9-17(10-8-16)29-22(23,24)25/h7-12,14H,5,13H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid has a molecular weight of 422.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11618671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).