(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid

C13H12F2O3 — CID 118828896

IUPAC(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1cc(/C=C/C(=O)O)ccc1C(F)F
InChIInChI=1S/C13H12F2O3/c14-13(15)11-5-3-9(4-6-12(17)18)8-10(11)2-1-7-16/h3-8,13H,1-2H2,(H,17,18)/b6-4+
InChIKeyVDJGTJZZCXPSAO-GQCTYLIASA-N
MW254.23 g/mol
LogP2.85
Rot. Bonds6

About (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 118828896) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID118828896
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1cc(/C=C/C(=O)O)ccc1C(F)F
InChIInChI=1S/C13H12F2O3/c14-13(15)11-5-3-9(4-6-12(17)18)8-10(11)2-1-7-16/h3-8,13H,1-2H2,(H,17,18)/b6-4+
InChIKeyVDJGTJZZCXPSAO-GQCTYLIASA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
3-[4-(difluoromethyl)-3-ethylphenyl]propanal
CID 118801356
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134629363
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid (CID 118828896) is (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid is O=CCCc1cc(/C=C/C(=O)O)ccc1C(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is VDJGTJZZCXPSAO-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12F2O3/c14-13(15)11-5-3-9(4-6-12(17)18)8-10(11)2-1-7-16/h3-8,13H,1-2H2,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 254.23 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118828896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).