3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile

C21H18FN3O3 — CID 142695089

IUPAC3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
SMILESCCCO/N=C(\COc1cccc(C#N)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H18FN3O3/c1-2-10-27-24-20(14-26-18-5-3-4-15(11-18)13-23)21-12-19(25-28-21)16-6-8-17(22)9-7-16/h3-9,11-12H,2,10,14H2,1H3/b24-20+
InChIKeyJBKWQPSOJYLPTF-HIXSDJFHSA-N
MW379.39 g/mol
LogP4.56
Rot. Bonds8

About 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile

3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile (PubChem CID 142695089) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
PubChem CID142695089
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
SMILESCCCO/N=C(\COc1cccc(C#N)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H18FN3O3/c1-2-10-27-24-20(14-26-18-5-3-4-15(11-18)13-23)21-12-19(25-28-21)16-6-8-17(22)9-7-16/h3-9,11-12H,2,10,14H2,1H3/b24-20+
InChIKeyJBKWQPSOJYLPTF-HIXSDJFHSA-N
XLogP4.56
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
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]naphthalene-2-carboxylic acid
CID 87812627
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
CID 173165389
2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
CID 73319966
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
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
CID 173166183
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
CID 87841627
(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine
CID 142688191
3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile?
The IUPAC name of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile (CID 142695089) is 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile.
What is the SMILES notation for 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile?
The canonical SMILES for 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile is CCCO/N=C(\COc1cccc(C#N)c1)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile?
The InChIKey is JBKWQPSOJYLPTF-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-2-10-27-24-20(14-26-18-5-3-4-15(11-18)13-23)21-12-19(25-28-21)16-6-8-17(22)9-7-16/h3-9,11-12H,2,10,14H2,1H3/b24-20+.
What are the key properties of 3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile?
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile has a molecular weight of 379.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 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-5-yl]-2-propoxyiminoethoxy]benzonitrile is sourced from PubChem (CID 142695089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).