(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H12F2O3 — CID 115956926

IUPAC(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccc(F)cc1
InChIInChI=1S/C16H12F2O3/c17-13-7-4-11(5-8-13)10-21-16-12(6-9-15(19)20)2-1-3-14(16)18/h1-9H,10H2,(H,19,20)/b9-6+
InChIKeyHVPKVTIIYWUWIG-RMKNXTFCSA-N
MW290.27 g/mol
LogP3.64
Rot. Bonds5

About (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 115956926) has the molecular formula C16H12F2O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID115956926
Molecular FormulaC16H12F2O3
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccc(F)cc1
InChIInChI=1S/C16H12F2O3/c17-13-7-4-11(5-8-13)10-21-16-12(6-9-15(19)20)2-1-3-14(16)18/h1-9H,10H2,(H,19,20)/b9-6+
InChIKeyHVPKVTIIYWUWIG-RMKNXTFCSA-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

(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 115956926) is (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(F)c1OCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HVPKVTIIYWUWIG-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12F2O3/c17-13-7-4-11(5-8-13)10-21-16-12(6-9-15(19)20)2-1-3-14(16)18/h1-9H,10H2,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]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-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115956926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).