5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C22H15FNO5- — CID 2712431

IUPAC5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)[O-])o1
InChIInChI=1S/C22H16FNO5/c1-27-21-11-14(10-16(12-24)15-3-5-17(23)6-4-15)2-8-19(21)28-13-18-7-9-20(29-18)22(25)26/h2-11H,13H2,1H3,(H,25,26)/p-1/b16-10-
InChIKeyOBFVZGKWVQGPIN-YBEGLDIGSA-M
MW392.36 g/mol
LogP3.43
Rot. Bonds7

About 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 2712431) has the molecular formula C22H15FNO5- and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID2712431
Molecular FormulaC22H15FNO5-
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)[O-])o1
InChIInChI=1S/C22H16FNO5/c1-27-21-11-14(10-16(12-24)15-3-5-17(23)6-4-15)2-8-19(21)28-13-18-7-9-20(29-18)22(25)26/h2-11H,13H2,1H3,(H,25,26)/p-1/b16-10-
InChIKeyOBFVZGKWVQGPIN-YBEGLDIGSA-M
XLogP3.43
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 2969273
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
2-[4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-2-methoxyphenoxy]acetamide
CID 955026
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 2712431) is 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)[O-])o1.
What is the InChIKey of 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is OBFVZGKWVQGPIN-YBEGLDIGSA-M. The full InChI is InChI=1S/C22H16FNO5/c1-27-21-11-14(10-16(12-24)15-3-5-17(23)6-4-15)2-8-19(21)28-13-18-7-9-20(29-18)22(25)26/h2-11H,13H2,1H3,(H,25,26)/p-1/b16-10-.
What are the key properties of 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 392.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 2712431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).