(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine

C15H17BrN2O2 — CID 142688191

IUPAC(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine
SMILESCCCCO/N=C(\CBr)c1cc(-c2ccccc2)no1
InChIInChI=1S/C15H17BrN2O2/c1-2-3-9-19-17-14(11-16)15-10-13(18-20-15)12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3/b17-14+
InChIKeyHRMQVEROKLVAEY-SAPNQHFASA-N
MW337.22 g/mol
LogP4.26
Rot. Bonds7

About (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine

(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine (PubChem CID 142688191) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine.

Molecular Properties

Compound Name(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine
PubChem CID142688191
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine
SMILESCCCCO/N=C(\CBr)c1cc(-c2ccccc2)no1
InChIInChI=1S/C15H17BrN2O2/c1-2-3-9-19-17-14(11-16)15-10-13(18-20-15)12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3/b17-14+
InChIKeyHRMQVEROKLVAEY-SAPNQHFASA-N
XLogP4.26
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
CID 87812627
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
CID 142695089
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-(hydroxymethyl)benzoic acid
CID 173165164
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid
CID 173165167
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
CID 87841627
5-hexyl-3-phenyl-1,2-oxazole
CID 15445646
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
CID 173165389
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
CID 173166183

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine?
The IUPAC name of (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine (CID 142688191) is (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine.
What is the SMILES notation for (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine?
The canonical SMILES for (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine is CCCCO/N=C(\CBr)c1cc(-c2ccccc2)no1.
What is the InChIKey of (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine?
The InChIKey is HRMQVEROKLVAEY-SAPNQHFASA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-3-9-19-17-14(11-16)15-10-13(18-20-15)12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3/b17-14+.
What are the key properties of (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine?
(Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine has a molecular weight of 337.22 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-N-butoxy-1-(3-phenyl-1,2-oxazol-5-yl)ethanimine is sourced from PubChem (CID 142688191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).