N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine

C21H14Cl2N2O2 — CID 3492666

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O2/c1-26-19-8-2-13(10-17(19)23)12-24-16-6-3-14(4-7-16)21-25-18-11-15(22)5-9-20(18)27-21/h2-12H,1H3/b24-12+
InChIKeyUPWHIZVDGLSFAI-WYMPLXKRSA-N
MW397.26 g/mol
LogP6.56
Rot. Bonds4

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine (PubChem CID 3492666) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
PubChem CID3492666
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O2/c1-26-19-8-2-13(10-17(19)23)12-24-16-6-3-14(4-7-16)21-25-18-11-15(22)5-9-20(18)27-21/h2-12H,1H3/b24-12+
InChIKeyUPWHIZVDGLSFAI-WYMPLXKRSA-N
XLogP6.56
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.56
H-Bond Donors ≤ 50
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 N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine (CID 3492666) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine is COc1ccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine?
The InChIKey is UPWHIZVDGLSFAI-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c1-26-19-8-2-13(10-17(19)23)12-24-16-6-3-14(4-7-16)21-25-18-11-15(22)5-9-20(18)27-21/h2-12H,1H3/b24-12+.
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine has a molecular weight of 397.26 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine is sourced from PubChem (CID 3492666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).