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

C24H19F3O5 — CID 23122329

IUPAC4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C24H19F3O5/c1-30-18-11-12-21(23(28)29)22(15-18)32-20-6-2-5-19(14-20)31-13-3-4-16-7-9-17(10-8-16)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29)/b4-3+
InChIKeyDWJFUERDTUGUAJ-ONEGZZNKSA-N
MW444.41 g/mol
LogP6.30
Rot. Bonds8

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

4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 23122329) has the molecular formula C24H19F3O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID23122329
Molecular FormulaC24H19F3O5
Molecular Weight444.41 g/mol
Exact Mass444.12
IUPAC Name4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C24H19F3O5/c1-30-18-11-12-21(23(28)29)22(15-18)32-20-6-2-5-19(14-20)31-13-3-4-16-7-9-17(10-8-16)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29)/b4-3+
InChIKeyDWJFUERDTUGUAJ-ONEGZZNKSA-N
XLogP6.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 15797
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CID 5280443
CID 5280443
CID 5280378
CID 5280378
CID 5281607
CID 5281607
CID 5280373
CID 5280373
CID 114829
CID 114829
CID 5281847
CID 5281847
CID 5281804
CID 5281804
CID 5281617
CID 5281617
CID 480764
CID 480764
CID 5280442
CID 5280442
CID 71645
CID 71645

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 23122329) is 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is COc1ccc(C(=O)O)c(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is DWJFUERDTUGUAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H19F3O5/c1-30-18-11-12-21(23(28)29)22(15-18)32-20-6-2-5-19(14-20)31-13-3-4-16-7-9-17(10-8-16)24(25,26)27/h2-12,14-15H,13H2,1H3,(H,28,29)/b4-3+.
What are the key properties of 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 444.41 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).