1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea

C20H20FN3O4 — CID 10738851

IUPAC1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea
SMILESCc1oc(-c2cccc(F)c2)nc1CCOc1ccc(CN(O)C(N)=O)cc1
InChIInChI=1S/C20H20FN3O4/c1-13-18(23-19(28-13)15-3-2-4-16(21)11-15)9-10-27-17-7-5-14(6-8-17)12-24(26)20(22)25/h2-8,11,26H,9-10,12H2,1H3,(H2,22,25)
InChIKeyFJLAWHZUOJTOHW-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.68
Rot. Bonds7

About 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea

1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea (PubChem CID 10738851) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea
PubChem CID10738851
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea
SMILESCc1oc(-c2cccc(F)c2)nc1CCOc1ccc(CN(O)C(N)=O)cc1
InChIInChI=1S/C20H20FN3O4/c1-13-18(23-19(28-13)15-3-2-4-16(21)11-15)9-10-27-17-7-5-14(6-8-17)12-24(26)20(22)25/h2-8,11,26H,9-10,12H2,1H3,(H2,22,25)
InChIKeyFJLAWHZUOJTOHW-UHFFFAOYSA-N
XLogP3.68
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-methyl-1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]urea
CID 15646286
1-[[2,6-dimethyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-hydroxyurea
CID 15289785
2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
CID 91370500
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
[carbamoyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] phenyl carbonate
CID 15646285
2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
CID 10481847
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
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
ethyl 3-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 69354707
(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
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea (CID 10738851) is 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea is Cc1oc(-c2cccc(F)c2)nc1CCOc1ccc(CN(O)C(N)=O)cc1.
What is the InChIKey of 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea?
The InChIKey is FJLAWHZUOJTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-13-18(23-19(28-13)15-3-2-4-16(21)11-15)9-10-27-17-7-5-14(6-8-17)12-24(26)20(22)25/h2-8,11,26H,9-10,12H2,1H3,(H2,22,25).
What are the key properties of 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea?
1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea has a molecular weight of 385.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 10738851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).