(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid

C15H11F3O4 — CID 170873415

IUPAC(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2cccc(OC(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C15H11F3O4/c1-9(14(19)20)7-11-5-6-13(21-11)10-3-2-4-12(8-10)22-15(16,17)18/h2-8H,1H3,(H,19,20)/b9-7+
InChIKeyYPEUNNZGYDCOPL-VQHVLOKHSA-N
MW312.24 g/mol
LogP4.33
Rot. Bonds4

About (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid

(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 170873415) has the molecular formula C15H11F3O4 and a molecular weight of 312.24 g/mol. Its IUPAC name is (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid
PubChem CID170873415
Molecular FormulaC15H11F3O4
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2cccc(OC(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C15H11F3O4/c1-9(14(19)20)7-11-5-6-13(21-11)10-3-2-4-12(8-10)22-15(16,17)18/h2-8H,1H3,(H,19,20)/b9-7+
InChIKeyYPEUNNZGYDCOPL-VQHVLOKHSA-N
XLogP4.33
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 72654800
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[3-(trifluoromethoxy)phenyl]furan-2-carboxamide
CID 143092090
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514248
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
6-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 69182893
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
[2-[3-(trifluoromethoxy)phenyl]phenyl]carbamic acid
CID 69313407
2-methyl-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228226

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid (CID 170873415) is (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid is C/C(=C\c1ccc(-c2cccc(OC(F)(F)F)c2)o1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is YPEUNNZGYDCOPL-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H11F3O4/c1-9(14(19)20)7-11-5-6-13(21-11)10-3-2-4-12(8-10)22-15(16,17)18/h2-8H,1H3,(H,19,20)/b9-7+.
What are the key properties of (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid?
(E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 312.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 170873415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).