4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol

C17H12ClFN2O3 — CID 3553107

IUPAC4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
SMILESCOc1cccc(-c2nc(/C=N/c3ccc(F)c(Cl)c3)c(O)o2)c1
InChIInChI=1S/C17H12ClFN2O3/c1-23-12-4-2-3-10(7-12)16-21-15(17(22)24-16)9-20-11-5-6-14(19)13(18)8-11/h2-9,22H,1H3/b20-9+
InChIKeyCZJNNYUCXLDMEN-AWQFTUOYSA-N
MW346.75 g/mol
LogP4.60
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol

4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol (PubChem CID 3553107) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
PubChem CID3553107
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
SMILESCOc1cccc(-c2nc(/C=N/c3ccc(F)c(Cl)c3)c(O)o2)c1
InChIInChI=1S/C17H12ClFN2O3/c1-23-12-4-2-3-10(7-12)16-21-15(17(22)24-16)9-20-11-5-6-14(19)13(18)8-11/h2-9,22H,1H3/b20-9+
InChIKeyCZJNNYUCXLDMEN-AWQFTUOYSA-N
XLogP4.60
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol (CID 3553107) is 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol is COc1cccc(-c2nc(/C=N/c3ccc(F)c(Cl)c3)c(O)o2)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The InChIKey is CZJNNYUCXLDMEN-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-23-12-4-2-3-10(7-12)16-21-15(17(22)24-16)9-20-11-5-6-14(19)13(18)8-11/h2-9,22H,1H3/b20-9+.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol has a molecular weight of 346.75 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol is sourced from PubChem (CID 3553107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).