2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol

C23H19N3O6 — CID 1129171

IUPAC2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C23H19N3O6/c1-13-4-6-20-18(8-13)25-23(32-20)14-5-7-19(30-2)17(10-14)24-12-15-9-16(26(28)29)11-21(31-3)22(15)27/h4-12,27H,1-3H3/b24-12+
InChIKeyRJMBIMNAZZNGPD-WYMPLXKRSA-N
MW433.42 g/mol
LogP5.18
Rot. Bonds6

About 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol

2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 1129171) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
PubChem CID1129171
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C23H19N3O6/c1-13-4-6-20-18(8-13)25-23(32-20)14-5-7-19(30-2)17(10-14)24-12-15-9-16(26(28)29)11-21(31-3)22(15)27/h4-12,27H,1-3H3/b24-12+
InChIKeyRJMBIMNAZZNGPD-WYMPLXKRSA-N
XLogP5.18
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (CID 1129171) is 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is RJMBIMNAZZNGPD-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-13-4-6-20-18(8-13)25-23(32-20)14-5-7-19(30-2)17(10-14)24-12-15-9-16(26(28)29)11-21(31-3)22(15)27/h4-12,27H,1-3H3/b24-12+.
What are the key properties of 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 433.42 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1129171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).