1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol

C25H18N2O2 — CID 135633863

IUPAC1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol
SMILESCc1cccc(-c2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3o2)c1
InChIInChI=1S/C25H18N2O2/c1-16-5-4-7-18(13-16)25-27-22-11-10-19(14-24(22)29-25)26-15-21-20-8-3-2-6-17(20)9-12-23(21)28/h2-15,28H,1H3/b26-15+
InChIKeySPSRNQMTWWXGLW-CVKSISIWSA-N
MW378.43 g/mol
LogP6.41
Rot. Bonds3

About 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol

1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol (PubChem CID 135633863) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol
PubChem CID135633863
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol
SMILESCc1cccc(-c2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3o2)c1
InChIInChI=1S/C25H18N2O2/c1-16-5-4-7-18(13-16)25-27-22-11-10-19(14-24(22)29-25)26-15-21-20-8-3-2-6-17(20)9-12-23(21)28/h2-15,28H,1H3/b26-15+
InChIKeySPSRNQMTWWXGLW-CVKSISIWSA-N
XLogP6.41
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol (CID 135633863) is 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol is Cc1cccc(-c2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3o2)c1.
What is the InChIKey of 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is SPSRNQMTWWXGLW-CVKSISIWSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-16-5-4-7-18(13-16)25-27-22-11-10-19(14-24(22)29-25)26-15-21-20-8-3-2-6-17(20)9-12-23(21)28/h2-15,28H,1H3/b26-15+.
What are the key properties of 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol?
1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol has a molecular weight of 378.43 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135633863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).