[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate

C28H20FNO3 — CID 144581637

IUPAC[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
SMILESCc1ccc(-c2ccc(OC(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1
InChIInChI=1S/C28H20FNO3/c1-19-2-6-23(7-3-19)26-15-14-25(16-27(26)29)33-28(31)18-32-24-12-10-22(11-13-24)21-8-4-20(17-30)5-9-21/h2-16H,18H2,1H3
InChIKeyHLWMQLRXZBYONK-UHFFFAOYSA-N
MW437.47 g/mol
LogP6.32
Rot. Bonds6

About [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate

[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate (PubChem CID 144581637) has the molecular formula C28H20FNO3 and a molecular weight of 437.47 g/mol. Its IUPAC name is [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate.

Molecular Properties

Compound Name[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
PubChem CID144581637
Molecular FormulaC28H20FNO3
Molecular Weight437.47 g/mol
Exact Mass437.14
IUPAC Name[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
SMILESCc1ccc(-c2ccc(OC(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1
InChIInChI=1S/C28H20FNO3/c1-19-2-6-23(7-3-19)26-15-14-25(16-27(26)29)33-28(31)18-32-24-12-10-22(11-13-24)21-8-4-20(17-30)5-9-21/h2-16H,18H2,1H3
InChIKeyHLWMQLRXZBYONK-UHFFFAOYSA-N
XLogP6.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
CID 149172921
bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] undecanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate;bis[4-(4-cyanophenyl)phenyl] heptanedioate;bis[4-(4-cyanophenyl)phenyl] nonanedioate;bis[4-(4-cyanophenyl)phenyl] undecanedioate
CID 159250381
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
CID 122593423
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]-1-(4-methylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-[[4-(4-methylphenyl)phenoxy]methoxy]benzene;1-methyl-4-[4-[[4-(4-methylphenyl)phenoxy]methoxy]phenyl]benzene
CID 162217694

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate?
The IUPAC name of [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate (CID 144581637) is [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate.
What is the SMILES notation for [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate?
The canonical SMILES for [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate is Cc1ccc(-c2ccc(OC(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate?
The InChIKey is HLWMQLRXZBYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO3/c1-19-2-6-23(7-3-19)26-15-14-25(16-27(26)29)33-28(31)18-32-24-12-10-22(11-13-24)21-8-4-20(17-30)5-9-21/h2-16H,18H2,1H3.
What are the key properties of [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate?
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate has a molecular weight of 437.47 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate is sourced from PubChem (CID 144581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).