2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid

C24H25FN2O5 — CID 91370500

IUPAC2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
SMILESCONC(C)=C(Cc1ccc(OCCc2nc(-c3cccc(F)c3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H25FN2O5/c1-15(27-30-3)21(24(28)29)13-17-7-9-20(10-8-17)31-12-11-22-16(2)32-23(26-22)18-5-4-6-19(25)14-18/h4-10,14,27H,11-13H2,1-3H3,(H,28,29)
InChIKeyVAYCWKSXLWFEHB-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.46
Rot. Bonds10

About 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid

2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid (PubChem CID 91370500) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
PubChem CID91370500
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
SMILESCONC(C)=C(Cc1ccc(OCCc2nc(-c3cccc(F)c3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H25FN2O5/c1-15(27-30-3)21(24(28)29)13-17-7-9-20(10-8-17)31-12-11-22-16(2)32-23(26-22)18-5-4-6-19(25)14-18/h4-10,14,27H,11-13H2,1-3H3,(H,28,29)
InChIKeyVAYCWKSXLWFEHB-UHFFFAOYSA-N
XLogP4.46
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea
CID 10738851
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate
CID 90967922
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 11656523
2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
CID 10481847
ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10195956
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
ethyl 3-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 69354707

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid?
The IUPAC name of 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid (CID 91370500) is 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid?
The canonical SMILES for 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid is CONC(C)=C(Cc1ccc(OCCc2nc(-c3cccc(F)c3)oc2C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid?
The InChIKey is VAYCWKSXLWFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-15(27-30-3)21(24(28)29)13-17-7-9-20(10-8-17)31-12-11-22-16(2)32-23(26-22)18-5-4-6-19(25)14-18/h4-10,14,27H,11-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid?
2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid has a molecular weight of 440.47 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid is sourced from PubChem (CID 91370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).