(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid

C16H12F2O3 — CID 81265052

IUPAC(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2c(F)cccc2F)c1
InChIInChI=1S/C16H12F2O3/c17-13-5-2-6-14(18)16(13)21-10-12-4-1-3-11(9-12)7-8-15(19)20/h1-9H,10H2,(H,19,20)/b8-7+
InChIKeyGVSOONLOZQIATH-BQYQJAHWSA-N
MW290.27 g/mol
LogP3.64
Rot. Bonds5

About (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 81265052) has the molecular formula C16H12F2O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID81265052
Molecular FormulaC16H12F2O3
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2c(F)cccc2F)c1
InChIInChI=1S/C16H12F2O3/c17-13-5-2-6-14(18)16(13)21-10-12-4-1-3-11(9-12)7-8-15(19)20/h1-9H,10H2,(H,19,20)/b8-7+
InChIKeyGVSOONLOZQIATH-BQYQJAHWSA-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'}

Analyze (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
3-[(2,4,6-trifluorophenoxy)methyl]benzaldehyde
CID 122476157
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid (CID 81265052) is (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(COc2c(F)cccc2F)c1.
What is the InChIKey of (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is GVSOONLOZQIATH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12F2O3/c17-13-5-2-6-14(18)16(13)21-10-12-4-1-3-11(9-12)7-8-15(19)20/h1-9H,10H2,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2,6-difluorophenoxy)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 (E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81265052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).