ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate

C25H27FN2O6 — CID 173165389

IUPACethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
SMILESCCCON=C(COc1ccc(OCC)c(C(=O)OCC)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H27FN2O6/c1-4-13-33-27-22(24-15-21(28-34-24)17-7-9-18(26)10-8-17)16-32-19-11-12-23(30-5-2)20(14-19)25(29)31-6-3/h7-12,14-15H,4-6,13,16H2,1-3H3
InChIKeyZDJAQYGCNKHMPO-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.27
Rot. Bonds12

About ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate

ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate (PubChem CID 173165389) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
PubChem CID173165389
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Nameethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
SMILESCCCON=C(COc1ccc(OCC)c(C(=O)OCC)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H27FN2O6/c1-4-13-33-27-22(24-15-21(28-34-24)17-7-9-18(26)10-8-17)16-32-19-11-12-23(30-5-2)20(14-19)25(29)31-6-3/h7-12,14-15H,4-6,13,16H2,1-3H3
InChIKeyZDJAQYGCNKHMPO-UHFFFAOYSA-N
XLogP5.27
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
CID 87812627
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid
CID 173165167
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid
CID 173165164
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
CID 142695089
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
CID 173165181
2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
CID 73319966
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
CID 173166183
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
CID 87841627
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457
propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate
CID 57498328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate?
The IUPAC name of ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate (CID 173165389) is ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate.
What is the SMILES notation for ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate?
The canonical SMILES for ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate is CCCON=C(COc1ccc(OCC)c(C(=O)OCC)c1)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate?
The InChIKey is ZDJAQYGCNKHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-4-13-33-27-22(24-15-21(28-34-24)17-7-9-18(26)10-8-17)16-32-19-11-12-23(30-5-2)20(14-19)25(29)31-6-3/h7-12,14-15H,4-6,13,16H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate?
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate has a molecular weight of 470.50 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate is sourced from PubChem (CID 173165389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).