4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol

C29H22ClN3O5 — CID 3513482

IUPAC4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESCc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)c3O)oc2cc1C
InChIInChI=1S/C29H22ClN3O5/c1-16-10-24-26(11-17(16)2)38-29(32-24)21-7-5-9-23(28(21)35)31-15-20-13-18(14-25(27(20)34)33(36)37)12-19-6-3-4-8-22(19)30/h3-11,13-15,34-35H,12H2,1-2H3/b31-15+
InChIKeyGTPPUUSDNILDOK-IBBHUPRXSA-N
MW527.96 g/mol
LogP7.43
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol

4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol (PubChem CID 3513482) has the molecular formula C29H22ClN3O5 and a molecular weight of 527.96 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
PubChem CID3513482
Molecular FormulaC29H22ClN3O5
Molecular Weight527.96 g/mol
Exact Mass527.12
IUPAC Name4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESCc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)c3O)oc2cc1C
InChIInChI=1S/C29H22ClN3O5/c1-16-10-24-26(11-17(16)2)38-29(32-24)21-7-5-9-23(28(21)35)31-15-20-13-18(14-25(27(20)34)33(36)37)12-19-6-3-4-8-22(19)30/h3-11,13-15,34-35H,12H2,1-2H3/b31-15+
InChIKeyGTPPUUSDNILDOK-IBBHUPRXSA-N
XLogP7.43
TPSA121.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol (CID 3513482) is 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol is Cc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)c3O)oc2cc1C.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The InChIKey is GTPPUUSDNILDOK-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H22ClN3O5/c1-16-10-24-26(11-17(16)2)38-29(32-24)21-7-5-9-23(28(21)35)31-15-20-13-18(14-25(27(20)34)33(36)37)12-19-6-3-4-8-22(19)30/h3-11,13-15,34-35H,12H2,1-2H3/b31-15+.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol?
4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol has a molecular weight of 527.96 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3513482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).