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

C23H19N3O5 — CID 4585781

IUPAC2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c1O
InChIInChI=1S/C23H19N3O5/c1-3-30-20-12-18(26(28)29)11-16(22(20)27)13-24-17-9-7-15(8-10-17)23-25-21-14(2)5-4-6-19(21)31-23/h4-13,27H,3H2,1-2H3/b24-13+
InChIKeyWIFNESGOFFRVRN-ZMOGYAJESA-N
MW417.42 g/mol
LogP5.57
Rot. Bonds6

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

2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 4585781) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
PubChem CID4585781
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c1O
InChIInChI=1S/C23H19N3O5/c1-3-30-20-12-18(26(28)29)11-16(22(20)27)13-24-17-9-7-15(8-10-17)23-25-21-14(2)5-4-6-19(21)31-23/h4-13,27H,3H2,1-2H3/b24-13+
InChIKeyWIFNESGOFFRVRN-ZMOGYAJESA-N
XLogP5.57
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
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-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (CID 4585781) is 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c1O.
What is the InChIKey of 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is WIFNESGOFFRVRN-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H19N3O5/c1-3-30-20-12-18(26(28)29)11-16(22(20)27)13-24-17-9-7-15(8-10-17)23-25-21-14(2)5-4-6-19(21)31-23/h4-13,27H,3H2,1-2H3/b24-13+.
What are the key properties of 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 417.42 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 4585781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).