2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol

C22H17ClN2O2 — CID 4138556

IUPAC2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol
SMILESCc1cc(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c(C)c1Cl
InChIInChI=1S/C22H17ClN2O2/c1-13-10-19(26)17(14(2)21(13)23)12-24-16-7-5-6-15(11-16)22-25-18-8-3-4-9-20(18)27-22/h3-12,26H,1-2H3/b24-12+
InChIKeyZOGDNOICSFJTKY-WYMPLXKRSA-N
MW376.84 g/mol
LogP6.22
Rot. Bonds3

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

2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol (PubChem CID 4138556) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol
PubChem CID4138556
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol
SMILESCc1cc(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c(C)c1Cl
InChIInChI=1S/C22H17ClN2O2/c1-13-10-19(26)17(14(2)21(13)23)12-24-16-7-5-6-15(11-16)22-25-18-8-3-4-9-20(18)27-22/h3-12,26H,1-2H3/b24-12+
InChIKeyZOGDNOICSFJTKY-WYMPLXKRSA-N
XLogP6.22
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135827920
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
CID 1227593
2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
CID 135681376
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol
CID 135633863
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222993
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol (CID 4138556) is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol is Cc1cc(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c(C)c1Cl.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol?
The InChIKey is ZOGDNOICSFJTKY-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-13-10-19(26)17(14(2)21(13)23)12-24-16-7-5-6-15(11-16)22-25-18-8-3-4-9-20(18)27-22/h3-12,26H,1-2H3/b24-12+.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol?
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol has a molecular weight of 376.84 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol is sourced from PubChem (CID 4138556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).