3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid

C19H20FNO4 — CID 175606176

IUPAC3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid
SMILESCOCOc1ccc(CC(C)C(=O)O)c(/N=C/c2ccccc2)c1F
InChIInChI=1S/C19H20FNO4/c1-13(19(22)23)10-15-8-9-16(25-12-24-2)17(20)18(15)21-11-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)/b21-11+
InChIKeyWWRMUSWSNQOGRU-SRZZPIQSSA-N
MW345.37 g/mol
LogP3.82
Rot. Bonds8

About 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid

3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid (PubChem CID 175606176) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid
PubChem CID175606176
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid
SMILESCOCOc1ccc(CC(C)C(=O)O)c(/N=C/c2ccccc2)c1F
InChIInChI=1S/C19H20FNO4/c1-13(19(22)23)10-15-8-9-16(25-12-24-2)17(20)18(15)21-11-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)/b21-11+
InChIKeyWWRMUSWSNQOGRU-SRZZPIQSSA-N
XLogP3.82
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid (CID 175606176) is 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid is COCOc1ccc(CC(C)C(=O)O)c(/N=C/c2ccccc2)c1F.
What is the InChIKey of 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid?
The InChIKey is WWRMUSWSNQOGRU-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-13(19(22)23)10-15-8-9-16(25-12-24-2)17(20)18(15)21-11-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)/b21-11+.
What are the key properties of 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid?
3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 175606176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).