4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C23H19ClN2O2 — CID 135827920

IUPAC4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4c(O)cc(C)c(Cl)c4C)cc3)oc2c1
InChIInChI=1S/C23H19ClN2O2/c1-13-4-9-19-21(10-13)28-23(26-19)16-5-7-17(8-6-16)25-12-18-15(3)22(24)14(2)11-20(18)27/h4-12,27H,1-3H3/b25-12+
InChIKeyBWQOTCWPNCJPFS-BRJLIKDPSA-N
MW390.87 g/mol
LogP6.53
Rot. Bonds3

About 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 135827920) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID135827920
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4c(O)cc(C)c(Cl)c4C)cc3)oc2c1
InChIInChI=1S/C23H19ClN2O2/c1-13-4-9-19-21(10-13)28-23(26-19)16-5-7-17(8-6-16)25-12-18-15(3)22(24)14(2)11-20(18)27/h4-12,27H,1-3H3/b25-12+
InChIKeyBWQOTCWPNCJPFS-BRJLIKDPSA-N
XLogP6.53
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 56.53
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

2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol
CID 4138556
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
CID 135779414
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1240408
2-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135713338
5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3993194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 135827920) is 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2nc(-c3ccc(/N=C/c4c(O)cc(C)c(Cl)c4C)cc3)oc2c1.
What is the InChIKey of 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is BWQOTCWPNCJPFS-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-13-4-9-19-21(10-13)28-23(26-19)16-5-7-17(8-6-16)25-12-18-15(3)22(24)14(2)11-20(18)27/h4-12,27H,1-3H3/b25-12+.
What are the key properties of 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 390.87 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 135827920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).