4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid

C13H11F3O4 — CID 169481061

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C=Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-2-20-11(17)6-5-8-3-4-9(12(18)19)7-10(8)13(14,15)16/h3-7H,2H2,1H3,(H,18,19)
InChIKeyPMZIKXPOFIOQLI-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.98
Rot. Bonds4

About 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid

4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 169481061) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
PubChem CID169481061
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C=Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-2-20-11(17)6-5-8-3-4-9(12(18)19)7-10(8)13(14,15)16/h3-7H,2H2,1H3,(H,18,19)
InChIKeyPMZIKXPOFIOQLI-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.98
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-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 70111817
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid (CID 169481061) is 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid is CCOC(=O)C=Cc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is PMZIKXPOFIOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-2-20-11(17)6-5-8-3-4-9(12(18)19)7-10(8)13(14,15)16/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid?
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169481061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).