2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate

C23H17ClN3O5- — CID 6997994

IUPAC2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1[O-]
InChIInChI=1S/C23H18ClN3O5/c1-3-31-21-11-16(27(29)30)9-15(22(21)28)12-25-18-10-14(5-6-17(18)24)23-26-19-8-13(2)4-7-20(19)32-23/h4-12,28H,3H2,1-2H3/p-1/b25-12+
InChIKeyNALGWGWJWXRGIY-BRJLIKDPSA-M
MW450.86 g/mol
LogP5.59
Rot. Bonds6

About 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate

2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate (PubChem CID 6997994) has the molecular formula C23H17ClN3O5- and a molecular weight of 450.86 g/mol. Its IUPAC name is 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate
PubChem CID6997994
Molecular FormulaC23H17ClN3O5-
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1[O-]
InChIInChI=1S/C23H18ClN3O5/c1-3-31-21-11-16(27(29)30)9-15(22(21)28)12-25-18-10-14(5-6-17(18)24)23-26-19-8-13(2)4-7-20(19)32-23/h4-12,28H,3H2,1-2H3/p-1/b25-12+
InChIKeyNALGWGWJWXRGIY-BRJLIKDPSA-M
XLogP5.59
TPSA113.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate?
The IUPAC name of 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate (CID 6997994) is 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate.
What is the SMILES notation for 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate?
The canonical SMILES for 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate is CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1[O-].
What is the InChIKey of 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate?
The InChIKey is NALGWGWJWXRGIY-BRJLIKDPSA-M. The full InChI is InChI=1S/C23H18ClN3O5/c1-3-31-21-11-16(27(29)30)9-15(22(21)28)12-25-18-10-14(5-6-17(18)24)23-26-19-8-13(2)4-7-20(19)32-23/h4-12,28H,3H2,1-2H3/p-1/b25-12+.
What are the key properties of 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate?
2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate has a molecular weight of 450.86 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenolate is sourced from PubChem (CID 6997994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).