2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol

C21H15FN2O3 — CID 4183148

IUPAC2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O
InChIInChI=1S/C21H15FN2O3/c1-26-19-7-3-5-14(20(19)25)12-23-16-8-9-18-17(11-16)24-21(27-18)13-4-2-6-15(22)10-13/h2-12,25H,1H3/b23-12+
InChIKeyKRWTZUKJYQBVAH-FSJBWODESA-N
MW362.36 g/mol
LogP5.10
Rot. Bonds4

About 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol

2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (PubChem CID 4183148) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
PubChem CID4183148
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O
InChIInChI=1S/C21H15FN2O3/c1-26-19-7-3-5-14(20(19)25)12-23-16-8-9-18-17(11-16)24-21(27-18)13-4-2-6-15(22)10-13/h2-12,25H,1H3/b23-12+
InChIKeyKRWTZUKJYQBVAH-FSJBWODESA-N
XLogP5.10
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 55.10
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-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3996670
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol
CID 1101470
2-methoxy-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4219570
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol
CID 135633849
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
2-methoxy-6-[[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633846
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-[(3,5-difluorophenyl)iminomethyl]-6-methoxyphenol
CID 135657433
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (CID 4183148) is 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O.
What is the InChIKey of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is KRWTZUKJYQBVAH-FSJBWODESA-N. The full InChI is InChI=1S/C21H15FN2O3/c1-26-19-7-3-5-14(20(19)25)12-23-16-8-9-18-17(11-16)24-21(27-18)13-4-2-6-15(22)10-13/h2-12,25H,1H3/b23-12+.
What are the key properties of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 362.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 4183148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).