[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C14H15FN2O4 — CID 166651827

IUPAC[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOc1cc(F)ccc1/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C14H15FN2O4/c1-9-7-14(2,21-17-9)13(18)20-16-8-10-4-5-11(15)6-12(10)19-3/h4-6,8H,7H2,1-3H3/b16-8+
InChIKeyDPBXKOUYYRMNEU-LZYBPNLTSA-N
MW294.28 g/mol
LogP2.27
Rot. Bonds4

About [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651827) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651827
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOc1cc(F)ccc1/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C14H15FN2O4/c1-9-7-14(2,21-17-9)13(18)20-16-8-10-4-5-11(15)6-12(10)19-3/h4-6,8H,7H2,1-3H3/b16-8+
InChIKeyDPBXKOUYYRMNEU-LZYBPNLTSA-N
XLogP2.27
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387504
(Z)-2-fluoro-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid
CID 155664666
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
4-fluoro-2-methoxybenzaldehyde
CID 2774537
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
N-[[(5S)-3,5-dimethyl-4H-1,2-oxazol-5-yl]methyl]-3-fluorobenzamide
CID 95052038
[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate
CID 54323517
3-(4-fluoro-2-methoxyphenyl)prop-2-en-1-ol
CID 67414979
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392
(E)-1-(2-bromo-5-fluorophenyl)-N-methoxymethanimine
CID 53468138

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651827) is [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is COc1cc(F)ccc1/C=N/OC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is DPBXKOUYYRMNEU-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-9-7-14(2,21-17-9)13(18)20-16-8-10-4-5-11(15)6-12(10)19-3/h4-6,8H,7H2,1-3H3/b16-8+.
What are the key properties of [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 294.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-fluoro-2-methoxyphenyl)methylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).