4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C20H11Cl2FN2O2 — CID 3346882

IUPAC4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C20H11Cl2FN2O2/c21-12-1-5-18(26)11(7-12)10-24-14-3-6-19-17(9-14)25-20(27-19)15-4-2-13(23)8-16(15)22/h1-10,26H/b24-10+
InChIKeyKKCUNGAOSRPGFA-YSURURNPSA-N
MW401.22 g/mol
LogP6.40
Rot. Bonds3

About 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 3346882) has the molecular formula C20H11Cl2FN2O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID3346882
Molecular FormulaC20H11Cl2FN2O2
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C20H11Cl2FN2O2/c21-12-1-5-18(26)11(7-12)10-24-14-3-6-19-17(9-14)25-20(27-19)15-4-2-13(23)8-16(15)22/h1-10,26H/b24-10+
InChIKeyKKCUNGAOSRPGFA-YSURURNPSA-N
XLogP6.40
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 3346882) is 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1.
What is the InChIKey of 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is KKCUNGAOSRPGFA-YSURURNPSA-N. The full InChI is InChI=1S/C20H11Cl2FN2O2/c21-12-1-5-18(26)11(7-12)10-24-14-3-6-19-17(9-14)25-20(27-19)15-4-2-13(23)8-16(15)22/h1-10,26H/b24-10+.
What are the key properties of 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 401.22 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 3346882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).