4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid

C22H14F6O4 — CID 151285275

IUPAC4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(=Cc2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1
InChIInChI=1S/C22H14F6O4/c23-21(24,25)16-6-5-15(11-13-1-3-14(4-2-13)20(29)30)19(12-16)31-17-7-9-18(10-8-17)32-22(26,27)28/h1,3-12H,2H2,(H,29,30)
InChIKeyNZGFUXBJZFSKOP-UHFFFAOYSA-N
MW456.34 g/mol
LogP6.75
Rot. Bonds5

About 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid

4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 151285275) has the molecular formula C22H14F6O4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID151285275
Molecular FormulaC22H14F6O4
Molecular Weight456.34 g/mol
Exact Mass456.08
IUPAC Name4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(=Cc2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1
InChIInChI=1S/C22H14F6O4/c23-21(24,25)16-6-5-15(11-13-1-3-14(4-2-13)20(29)30)19(12-16)31-17-7-9-18(10-8-17)32-22(26,27)28/h1,3-12H,2H2,(H,29,30)
InChIKeyNZGFUXBJZFSKOP-UHFFFAOYSA-N
XLogP6.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid (CID 151285275) is 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CCC(=Cc2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1.
What is the InChIKey of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NZGFUXBJZFSKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6O4/c23-21(24,25)16-6-5-15(11-13-1-3-14(4-2-13)20(29)30)19(12-16)31-17-7-9-18(10-8-17)32-22(26,27)28/h1,3-12H,2H2,(H,29,30).
What are the key properties of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid?
4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 456.34 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 151285275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).