4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid

C20H13F3O4 — CID 54190482

IUPAC4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
SMILESO=C(C=Cc1ccc(OC(F)=C(F)F)cc1)C=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13F3O4/c21-18(22)19(23)27-17-11-5-14(6-12-17)4-10-16(24)9-3-13-1-7-15(8-2-13)20(25)26/h1-12H,(H,25,26)
InChIKeyPIDZHHPZTXPWLN-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.09
Rot. Bonds7

About 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid

4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid (PubChem CID 54190482) has the molecular formula C20H13F3O4 and a molecular weight of 374.31 g/mol. Its IUPAC name is 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
PubChem CID54190482
Molecular FormulaC20H13F3O4
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Name4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
SMILESO=C(C=Cc1ccc(OC(F)=C(F)F)cc1)C=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13F3O4/c21-18(22)19(23)27-17-11-5-14(6-12-17)4-10-16(24)9-3-13-1-7-15(8-2-13)20(25)26/h1-12H,(H,25,26)
InChIKeyPIDZHHPZTXPWLN-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 54067100
1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57066483
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid
CID 18990506
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-(1,2,2-trifluoroethenoxy)benzoate
CID 7171801
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid?
The IUPAC name of 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid (CID 54190482) is 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid is O=C(C=Cc1ccc(OC(F)=C(F)F)cc1)C=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid?
The InChIKey is PIDZHHPZTXPWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O4/c21-18(22)19(23)27-17-11-5-14(6-12-17)4-10-16(24)9-3-13-1-7-15(8-2-13)20(25)26/h1-12H,(H,25,26).
What are the key properties of 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid?
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid has a molecular weight of 374.31 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid is sourced from PubChem (CID 54190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).