3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid

C25H24FN3O7 — CID 173165181

IUPAC3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
SMILESCCCON=C(COc1cc(C(=O)O)cc(C(=O)NCC(C)=O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H24FN3O7/c1-3-8-35-28-22(23-12-21(29-36-23)16-4-6-19(26)7-5-16)14-34-20-10-17(9-18(11-20)25(32)33)24(31)27-13-15(2)30/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyWGFZGGGHUWEYEO-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.71
Rot. Bonds12

About 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid (PubChem CID 173165181) has the molecular formula C25H24FN3O7 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
PubChem CID173165181
Molecular FormulaC25H24FN3O7
Molecular Weight497.48 g/mol
Exact Mass497.16
IUPAC Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
SMILESCCCON=C(COc1cc(C(=O)O)cc(C(=O)NCC(C)=O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H24FN3O7/c1-3-8-35-28-22(23-12-21(29-36-23)16-4-6-19(26)7-5-16)14-34-20-10-17(9-18(11-20)25(32)33)24(31)27-13-15(2)30/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyWGFZGGGHUWEYEO-UHFFFAOYSA-N
XLogP3.71
TPSA140.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid (CID 173165181) is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid is CCCON=C(COc1cc(C(=O)O)cc(C(=O)NCC(C)=O)c1)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid?
The InChIKey is WGFZGGGHUWEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O7/c1-3-8-35-28-22(23-12-21(29-36-23)16-4-6-19(26)7-5-16)14-34-20-10-17(9-18(11-20)25(32)33)24(31)27-13-15(2)30/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid?
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid has a molecular weight of 497.48 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid is sourced from PubChem (CID 173165181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).