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

C24H19F3O4 — CID 68669837

IUPAC3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2)c(OCC=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3O4/c1-16-7-12-21(31-20-6-2-5-18(15-20)23(28)29)22(14-16)30-13-3-4-17-8-10-19(11-9-17)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29)
InChIKeyHZJBDJLXEDIOLS-UHFFFAOYSA-N
MW428.41 g/mol
LogP6.60
Rot. Bonds7

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

3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 68669837) has the molecular formula C24H19F3O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID68669837
Molecular FormulaC24H19F3O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2)c(OCC=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3O4/c1-16-7-12-21(31-20-6-2-5-18(15-20)23(28)29)22(14-16)30-13-3-4-17-8-10-19(11-9-17)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29)
InChIKeyHZJBDJLXEDIOLS-UHFFFAOYSA-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

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Related Compounds

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CID 62362
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3-Benzyloxy-p-anisic acid
CID 94057
4-Ethoxy-m-anisic acid
CID 77069
Wzb117
CID 46830365
3,4-Diethoxybenzoic acid
CID 79417
2-(3,4-diethoxybenzoyl)benzoic Acid
CID 2461363
4-(Benzyloxy)-3-methoxybenzoic acid
CID 226335
3,4-Bis(benzyloxy)benzaldehyde
CID 79526
3-Ethoxy-4-methoxybenzoic acid
CID 2822957
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 68669837) is 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is Cc1ccc(Oc2cccc(C(=O)O)c2)c(OCC=Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is HZJBDJLXEDIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4/c1-16-7-12-21(31-20-6-2-5-18(15-20)23(28)29)22(14-16)30-13-3-4-17-8-10-19(11-9-17)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29).
What are the key properties of 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
3-[4-methyl-2-[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 3-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 68669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).