1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine

C23H19ClN2O2 — CID 171979627

IUPAC1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCOc1ccc(/C=N/c2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1Cl
InChIInChI=1S/C23H19ClN2O2/c1-14-9-20-22(10-15(14)2)28-23(26-20)17-5-4-6-18(12-17)25-13-16-7-8-21(27-3)19(24)11-16/h4-13H,1-3H3/b25-13+
InChIKeyHCDYXWMKQPXRLZ-DHRITJCHSA-N
MW390.87 g/mol
LogP6.52
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine

1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 171979627) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
PubChem CID171979627
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCOc1ccc(/C=N/c2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1Cl
InChIInChI=1S/C23H19ClN2O2/c1-14-9-20-22(10-15(14)2)28-23(26-20)17-5-4-6-18(12-17)25-13-16-7-8-21(27-3)19(24)11-16/h4-13H,1-3H3/b25-13+
InChIKeyHCDYXWMKQPXRLZ-DHRITJCHSA-N
XLogP6.52
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
CID 3492666
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 91674243
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
2-methoxy-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4219570
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3451539

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 171979627) is 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine is COc1ccc(/C=N/c2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The InChIKey is HCDYXWMKQPXRLZ-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-14-9-20-22(10-15(14)2)28-23(26-20)17-5-4-6-18(12-17)25-13-16-7-8-21(27-3)19(24)11-16/h4-13H,1-3H3/b25-13+.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 390.87 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 171979627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).