(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid

C19H16FNO4 — CID 126246378

IUPAC(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H16FNO4/c1-12(19(22)23)25-18-14(4-3-5-17(18)24-2)10-15(11-21)13-6-8-16(20)9-7-13/h3-10,12H,1-2H3,(H,22,23)/b15-10-/t12-/m1/s1
InChIKeyFUFUMYHNRLGBHD-DYTQJMLRSA-N
MW341.34 g/mol
LogP3.75
Rot. Bonds6

About (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126246378) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126246378
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H16FNO4/c1-12(19(22)23)25-18-14(4-3-5-17(18)24-2)10-15(11-21)13-6-8-16(20)9-7-13/h3-10,12H,1-2H3,(H,22,23)/b15-10-/t12-/m1/s1
InChIKeyFUFUMYHNRLGBHD-DYTQJMLRSA-N
XLogP3.75
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
(2S)-2-[2-[(Z)-2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126226744
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
(2R)-2-[2-[(2,4-difluorophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126247832
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809
2-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375434
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 134433750
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid (CID 126246378) is (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is FUFUMYHNRLGBHD-DYTQJMLRSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-12(19(22)23)25-18-14(4-3-5-17(18)24-2)10-15(11-21)13-6-8-16(20)9-7-13/h3-10,12H,1-2H3,(H,22,23)/b15-10-/t12-/m1/s1.
What are the key properties of (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid?
(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 341.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126246378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).