(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C16H11F3O3 — CID 16768784

IUPAC(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)22-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(20)21/h1-10H,(H,20,21)/b9-8+
InChIKeyAIDMYMIBQKRWTJ-CMDGGOBGSA-N
MW308.26 g/mol
LogP4.35
Rot. Bonds4

About (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 16768784) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID16768784
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)22-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(20)21/h1-10H,(H,20,21)/b9-8+
InChIKeyAIDMYMIBQKRWTJ-CMDGGOBGSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 16768784) is (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is AIDMYMIBQKRWTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-16(18,19)22-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(20)21/h1-10H,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 308.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 16768784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).