4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

C24H19F3O4 — CID 23122285

IUPAC4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ccccc1OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O4/c1-16-8-11-18(23(28)29)15-22(16)31-21-7-3-2-6-20(21)30-14-4-5-17-9-12-19(13-10-17)24(25,26)27/h2-13,15H,14H2,1H3,(H,28,29)/b5-4+
InChIKeyWAHIWOCYCJMYBU-SNAWJCMRSA-N
MW428.41 g/mol
LogP6.60
Rot. Bonds7

About 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 23122285) has the molecular formula C24H19F3O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID23122285
Molecular FormulaC24H19F3O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ccccc1OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O4/c1-16-8-11-18(23(28)29)15-22(16)31-21-7-3-2-6-20(21)30-14-4-5-17-9-12-19(13-10-17)24(25,26)27/h2-13,15H,14H2,1H3,(H,28,29)/b5-4+
InChIKeyWAHIWOCYCJMYBU-SNAWJCMRSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid with MolForge

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Related Compounds

2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68670820
3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122384
3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669837
2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 68670680
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 11154941
3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
CID 82801750
2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 11294502
2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid
CID 140957844
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
CID 135389960
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 23122285) is 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is Cc1ccc(C(=O)O)cc1Oc1ccccc1OC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is WAHIWOCYCJMYBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H19F3O4/c1-16-8-11-18(23(28)29)15-22(16)31-21-7-3-2-6-20(21)30-14-4-5-17-9-12-19(13-10-17)24(25,26)27/h2-13,15H,14H2,1H3,(H,28,29)/b5-4+.
What are the key properties of 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).