2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C21H16N2O3 — CID 683653

IUPAC2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1cccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)c1
InChIInChI=1S/C21H16N2O3/c1-25-17-7-4-6-14(11-17)21-23-18-12-16(9-10-20(18)26-21)22-13-15-5-2-3-8-19(15)24/h2-13,24H,1H3/b22-13+
InChIKeyOPZMSXBISJVUME-LPYMAVHISA-N
MW344.37 g/mol
LogP4.96
Rot. Bonds4

About 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 683653) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID683653
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1cccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)c1
InChIInChI=1S/C21H16N2O3/c1-25-17-7-4-6-14(11-17)21-23-18-12-16(9-10-20(18)26-21)22-13-15-5-2-3-8-19(15)24/h2-13,24H,1H3/b22-13+
InChIKeyOPZMSXBISJVUME-LPYMAVHISA-N
XLogP4.96
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.96
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-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
2-methoxy-6-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3996670
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 683653) is 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is COc1cccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is OPZMSXBISJVUME-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N2O3/c1-25-17-7-4-6-14(11-17)21-23-18-12-16(9-10-20(18)26-21)22-13-15-5-2-3-8-19(15)24/h2-13,24H,1H3/b22-13+.
What are the key properties of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 344.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 683653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).