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

C16H13FO3 — CID 76908430

IUPAC3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COc2ccccc2F)cc1
InChIInChI=1S/C16H13FO3/c17-14-3-1-2-4-15(14)20-11-13-7-5-12(6-8-13)9-10-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyDDCQBEIYSSCWQB-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.50
Rot. Bonds5

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

3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908430) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID76908430
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COc2ccccc2F)cc1
InChIInChI=1S/C16H13FO3/c17-14-3-1-2-4-15(14)20-11-13-7-5-12(6-8-13)9-10-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyDDCQBEIYSSCWQB-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.50
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-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
(1E,4E)-1-(4-chlorophenyl)-5-[2-[(4-fluorophenyl)methoxy]phenyl]penta-1,4-dien-3-one
CID 90666657
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (CID 76908430) is 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(COc2ccccc2F)cc1.
What is the InChIKey of 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DDCQBEIYSSCWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c17-14-3-1-2-4-15(14)20-11-13-7-5-12(6-8-13)9-10-16(18)19/h1-10H,11H2,(H,18,19).
What are the key properties of 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).