3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid

C16H12F2O3 — CID 76908431

IUPAC3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COc2ccccc2F)c(F)c1
InChIInChI=1S/C16H12F2O3/c17-13-3-1-2-4-15(13)21-10-12-7-5-11(9-14(12)18)6-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyANNUHTRLJGSVIY-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.64
Rot. Bonds5

About 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908431) has the molecular formula C16H12F2O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID76908431
Molecular FormulaC16H12F2O3
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COc2ccccc2F)c(F)c1
InChIInChI=1S/C16H12F2O3/c17-13-3-1-2-4-15(13)21-10-12-7-5-11(9-14(12)18)6-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyANNUHTRLJGSVIY-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
3-fluoro-4-[(2-fluorophenoxy)methyl]phenol
CID 117219499
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (CID 76908431) is 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(COc2ccccc2F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is ANNUHTRLJGSVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O3/c17-13-3-1-2-4-15(13)21-10-12-7-5-11(9-14(12)18)6-8-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 290.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).