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

C22H21FN2O6 — CID 173165164

IUPAC3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid
SMILESCCCON=C(COc1cc(CO)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H21FN2O6/c1-2-7-30-24-20(13-29-18-9-14(12-26)8-16(10-18)22(27)28)21-11-19(25-31-21)15-3-5-17(23)6-4-15/h3-6,8-11,26H,2,7,12-13H2,1H3,(H,27,28)
InChIKeyPIILWGOTMWSOGL-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.88
Rot. Bonds10

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

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid (PubChem CID 173165164) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid
PubChem CID173165164
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid
SMILESCCCON=C(COc1cc(CO)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H21FN2O6/c1-2-7-30-24-20(13-29-18-9-14(12-26)8-16(10-18)22(27)28)21-11-19(25-31-21)15-3-5-17(23)6-4-15/h3-6,8-11,26H,2,7,12-13H2,1H3,(H,27,28)
InChIKeyPIILWGOTMWSOGL-UHFFFAOYSA-N
XLogP3.88
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxycarbonylbenzoic acid
CID 173165167
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
CID 173165181
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
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
CID 173165389
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
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid
CID 143463715
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
CID 173166183
3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
CID 89358711
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
CID 87841627
[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium
CID 143463660

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid (CID 173165164) is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid is CCCON=C(COc1cc(CO)cc(C(=O)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-(hydroxymethyl)benzoic acid?
The InChIKey is PIILWGOTMWSOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-2-7-30-24-20(13-29-18-9-14(12-26)8-16(10-18)22(27)28)21-11-19(25-31-21)15-3-5-17(23)6-4-15/h3-6,8-11,26H,2,7,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid?
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid has a molecular weight of 428.42 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 173165164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).