(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

C12H11F3O4 — CID 170997964

IUPAC(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(OC(F)(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C12H11F3O4/c1-2-18-10-5-4-9(19-12(13,14)15)7-8(10)3-6-11(16)17/h3-7H,2H2,1H3,(H,16,17)/b6-3+
InChIKeyFHAPICKBSFWDPA-ZZXKWVIFSA-N
MW276.21 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170997964) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170997964
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(OC(F)(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C12H11F3O4/c1-2-18-10-5-4-9(19-12(13,14)15)7-8(10)3-6-11(16)17/h3-7H,2H2,1H3,(H,16,17)/b6-3+
InChIKeyFHAPICKBSFWDPA-ZZXKWVIFSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.08
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

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 170997964) is (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is CCOc1ccc(OC(F)(F)F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is FHAPICKBSFWDPA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-2-18-10-5-4-9(19-12(13,14)15)7-8(10)3-6-11(16)17/h3-7H,2H2,1H3,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 276.21 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170997964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).