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

C16H13FO3 — CID 5116496

IUPAC3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1OCc1cccc(F)c1
InChIInChI=1S/C16H13FO3/c17-14-6-3-4-12(10-14)11-20-15-7-2-1-5-13(15)8-9-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyWLRBJDXVRCYADI-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.50
Rot. Bonds5

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

3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 5116496) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID5116496
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1OCc1cccc(F)c1
InChIInChI=1S/C16H13FO3/c17-14-6-3-4-12(10-14)11-20-15-7-2-1-5-13(15)8-9-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyWLRBJDXVRCYADI-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

(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
N-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 798181
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
[2-[(3-fluorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168529846
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68631589
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 5116496) is 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is WLRBJDXVRCYADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c17-14-6-3-4-12(10-14)11-20-15-7-2-1-5-13(15)8-9-16(18)19/h1-10H,11H2,(H,18,19).
What are the key properties of 3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[2-[(3-fluorophenyl)methoxy]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-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5116496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).