2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol

C25H24N2O3 — CID 135633849

IUPAC2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1O
InChIInChI=1S/C25H24N2O3/c1-25(2,3)18-10-8-16(9-11-18)24-27-20-13-12-19(14-22(20)30-24)26-15-17-6-5-7-21(29-4)23(17)28/h5-15,28H,1-4H3/b26-15+
InChIKeyQDHOHYBSIZBOSF-CVKSISIWSA-N
MW400.48 g/mol
LogP6.26
Rot. Bonds4

About 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol

2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135633849) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol
PubChem CID135633849
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1O
InChIInChI=1S/C25H24N2O3/c1-25(2,3)18-10-8-16(9-11-18)24-27-20-13-12-19(14-22(20)30-24)26-15-17-6-5-7-21(29-4)23(17)28/h5-15,28H,1-4H3/b26-15+
InChIKeyQDHOHYBSIZBOSF-CVKSISIWSA-N
XLogP6.26
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633846
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
2-methoxy-6-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3996670
2-methoxy-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4219570
2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol
CID 1101470
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
2-ethoxy-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1206273
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol (CID 135633849) is 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1O.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is QDHOHYBSIZBOSF-CVKSISIWSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-25(2,3)18-10-8-16(9-11-18)24-27-20-13-12-19(14-22(20)30-24)26-15-17-6-5-7-21(29-4)23(17)28/h5-15,28H,1-4H3/b26-15+.
What are the key properties of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol?
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 400.48 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).