3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid

C25H28FN2O6+ — CID 143463715

IUPAC3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid
SMILESCCCO/N=C(\COc1cc(COC(C)C)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)[nH+]o1
InChIInChI=1S/C25H27FN2O6/c1-4-9-33-27-23(24-13-22(28-34-24)18-5-7-20(26)8-6-18)15-32-21-11-17(14-31-16(2)3)10-19(12-21)25(29)30/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,29,30)/p+1/b27-23+
InChIKeyNXQNZPGFXNMBFB-SLEBQGDGSA-O
MW471.51 g/mol
LogP4.73
Rot. Bonds12

About 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid

3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid (PubChem CID 143463715) has the molecular formula C25H28FN2O6+ and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid
PubChem CID143463715
Molecular FormulaC25H28FN2O6+
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid
SMILESCCCO/N=C(\COc1cc(COC(C)C)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)[nH+]o1
InChIInChI=1S/C25H27FN2O6/c1-4-9-33-27-23(24-13-22(28-34-24)18-5-7-20(26)8-6-18)15-32-21-11-17(14-31-16(2)3)10-19(12-21)25(29)30/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,29,30)/p+1/b27-23+
InChIKeyNXQNZPGFXNMBFB-SLEBQGDGSA-O
XLogP4.73
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-5-(hydroxymethyl)benzoic acid
CID 173165164
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-(2-oxopropylcarbamoyl)benzoic acid
CID 173165181
3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
CID 89358711
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
CID 87812627
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
CID 142695089
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
CID 173165389
3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid
CID 58780880
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
CID 73319966

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid?
The IUPAC name of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid (CID 143463715) is 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid is CCCO/N=C(\COc1cc(COC(C)C)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)[nH+]o1.
What is the InChIKey of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid?
The InChIKey is NXQNZPGFXNMBFB-SLEBQGDGSA-O. The full InChI is InChI=1S/C25H27FN2O6/c1-4-9-33-27-23(24-13-22(28-34-24)18-5-7-20(26)8-6-18)15-32-21-11-17(14-31-16(2)3)10-19(12-21)25(29)30/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,29,30)/p+1/b27-23+.
What are the key properties of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid?
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 143463715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).