3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid

C22H26FNO4 — CID 142193325

IUPAC3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESC/C(=N\OCc1ccc(C)cc1F)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H26FNO4/c1-14(2)28-21(22(25)26)12-17-6-5-7-18(11-17)16(4)24-27-13-19-9-8-15(3)10-20(19)23/h5-11,14,21H,12-13H2,1-4H3,(H,25,26)/b24-16+
InChIKeyPXMTUTVCUCQOBR-LFVJCYFKSA-N
MW387.45 g/mol
LogP4.50
Rot. Bonds9

About 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142193325) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142193325
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESC/C(=N\OCc1ccc(C)cc1F)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H26FNO4/c1-14(2)28-21(22(25)26)12-17-6-5-7-18(11-17)16(4)24-27-13-19-9-8-15(3)10-20(19)23/h5-11,14,21H,12-13H2,1-4H3,(H,25,26)/b24-16+
InChIKeyPXMTUTVCUCQOBR-LFVJCYFKSA-N
XLogP4.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(E)-1-(3-fluoro-4-methylphenyl)-N-[(3-methylphenyl)methoxy]ethanimine
CID 88566977
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 91344985
5-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol;5-[(E)-N-[(3-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol;5-[(E)-N-[(3-fluoro-5-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol;5-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol;bis(2-methyl-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenol);2-methyl-5-[(E)-C-methyl-N-[(4-methylphenyl)methoxy]carbonimidoyl]phenol
CID 172927950
3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 22926697
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 142193325) is 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid is C/C(=N\OCc1ccc(C)cc1F)c1cccc(CC(OC(C)C)C(=O)O)c1.
What is the InChIKey of 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is PXMTUTVCUCQOBR-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-14(2)28-21(22(25)26)12-17-6-5-7-18(11-17)16(4)24-27-13-19-9-8-15(3)10-20(19)23/h5-11,14,21H,12-13H2,1-4H3,(H,25,26)/b24-16+.
What are the key properties of 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 387.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).