2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid

C25H24FNO4 — CID 10477269

IUPAC2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-11-9-19(10-12-20)21-6-4-7-22(26)17-21)27-31-14-13-30-23-8-3-5-18(15-23)16-25(28)29/h3-12,15,17H,2,13-14,16H2,1H3,(H,28,29)/b27-24+
InChIKeyVEPIVDSYPNWHPB-SOYKGTTHSA-N
MW421.47 g/mol
LogP5.33
Rot. Bonds10

About 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid

2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 10477269) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID10477269
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-11-9-19(10-12-20)21-6-4-7-22(26)17-21)27-31-14-13-30-23-8-3-5-18(15-23)16-25(28)29/h3-12,15,17H,2,13-14,16H2,1H3,(H,28,29)/b27-24+
InChIKeyVEPIVDSYPNWHPB-SOYKGTTHSA-N
XLogP5.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(2-Methylphenoxy)methyl)-phenyl-2-(methoxyimido)acetic acid
CID 20055208
(alphaE)-alpha-(Methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic Acid
CID 15300765
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
methyl (2E)-2-[2-[[3-[(4-ethenylphenyl)methoxy]phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 137640646
(2S)-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 11597120
(2R)-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 11697625
methyl (2E)-2-methoxyimino-2-[2-[[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenoxy]methyl]phenyl]acetate
CID 137640936
3-[3-[[4-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 71460190
Kresoxim-methyl metabolote BF490-1
CID 54057919
4-(4-Fluoro-3-phenoxy-benzylidene)-3-p-tolyl-4H-isoxazol-5-one
CID 1811989
methyl (2E)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 6520817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (CID 10477269) is 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is VEPIVDSYPNWHPB-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-2-24(20-11-9-19(10-12-20)21-6-4-7-22(26)17-21)27-31-14-13-30-23-8-3-5-18(15-23)16-25(28)29/h3-12,15,17H,2,13-14,16H2,1H3,(H,28,29)/b27-24+.
What are the key properties of 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 10477269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).