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

C17H12FNO3 — CID 20991185

IUPAC2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H12FNO3/c18-15-7-5-12(6-8-15)11-22-16-4-2-1-3-13(16)9-14(10-19)17(20)21/h1-9H,11H2,(H,20,21)
InChIKeyWUINDSWLJMUETB-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.40
Rot. Bonds5

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

2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20991185) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20991185
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H12FNO3/c18-15-7-5-12(6-8-15)11-22-16-4-2-1-3-13(16)9-14(10-19)17(20)21/h1-9H,11H2,(H,20,21)
InChIKeyWUINDSWLJMUETB-UHFFFAOYSA-N
XLogP3.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20991185) is 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is N#CC(=Cc1ccccc1OCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is WUINDSWLJMUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-15-7-5-12(6-8-15)11-22-16-4-2-1-3-13(16)9-14(10-19)17(20)21/h1-9H,11H2,(H,20,21).
What are the key properties of 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 297.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20991185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).