2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate

C23H18N3O6- — CID 135841939

IUPAC2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate
SMILESCCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3O)nc2c1
InChIInChI=1S/C23H19N3O6/c1-3-13-4-7-20-18(8-13)25-23(32-20)17-10-15(5-6-19(17)27)24-12-14-9-16(26(29)30)11-21(31-2)22(14)28/h4-12,27-28H,3H2,1-2H3/p-1/b24-12+
InChIKeyRDLZAQROXBLBHH-WYMPLXKRSA-M
MW432.41 g/mol
LogP4.50
Rot. Bonds6

About 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate

2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate (PubChem CID 135841939) has the molecular formula C23H18N3O6- and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate
PubChem CID135841939
Molecular FormulaC23H18N3O6-
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate
SMILESCCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3O)nc2c1
InChIInChI=1S/C23H19N3O6/c1-3-13-4-7-20-18(8-13)25-23(32-20)17-10-15(5-6-19(17)27)24-12-14-9-16(26(29)30)11-21(31-2)22(14)28/h4-12,27-28H,3H2,1-2H3/p-1/b24-12+
InChIKeyRDLZAQROXBLBHH-WYMPLXKRSA-M
XLogP4.50
TPSA134.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
CID 135584409
2-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 1079439
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
4-[(4-chlorophenyl)methylideneamino]-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 3972627
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 135810571
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560
4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4134792

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate (CID 135841939) is 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate is CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3O)nc2c1.
What is the InChIKey of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate?
The InChIKey is RDLZAQROXBLBHH-WYMPLXKRSA-M. The full InChI is InChI=1S/C23H19N3O6/c1-3-13-4-7-20-18(8-13)25-23(32-20)17-10-15(5-6-19(17)27)24-12-14-9-16(26(29)30)11-21(31-2)22(14)28/h4-12,27-28H,3H2,1-2H3/p-1/b24-12+.
What are the key properties of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate?
2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate has a molecular weight of 432.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 135841939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).