N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine

C31H28N2O2 — CID 4550659

IUPACN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1
InChIInChI=1S/C31H28N2O2/c1-31(2,3)25-13-11-24(12-14-25)30-33-28-19-26(15-18-29(28)35-30)32-20-22-9-16-27(17-10-22)34-21-23-7-5-4-6-8-23/h4-20H,21H2,1-3H3/b32-20+
InChIKeyJMIBKOKKNBRSTQ-UZWMFBFFSA-N
MW460.58 g/mol
LogP8.12
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine (PubChem CID 4550659) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
PubChem CID4550659
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC NameN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1
InChIInChI=1S/C31H28N2O2/c1-31(2,3)25-13-11-24(12-14-25)30-33-28-19-26(15-18-29(28)35-30)32-20-22-9-16-27(17-10-22)34-21-23-7-5-4-6-8-23/h4-20H,21H2,1-3H3/b32-20+
InChIKeyJMIBKOKKNBRSTQ-UZWMFBFFSA-N
XLogP8.12
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.12
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-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 3499921
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
2-(1,3-benzoxazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylideneamino]phenol
CID 135887727
5-methyl-2-(4-phenylmethoxyphenyl)-1,3-benzoxazole;2-methylpropane
CID 90914876
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
2-[4-[(4-ethenylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 58943106
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 4052344
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]methanimine
CID 5077829
[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3098512

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine (CID 4550659) is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine is CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The InChIKey is JMIBKOKKNBRSTQ-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-31(2,3)25-13-11-24(12-14-25)30-33-28-19-26(15-18-29(28)35-30)32-20-22-9-16-27(17-10-22)34-21-23-7-5-4-6-8-23/h4-20H,21H2,1-3H3/b32-20+.
What are the key properties of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine?
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine has a molecular weight of 460.58 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine is sourced from PubChem (CID 4550659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).