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

C20H11Cl2N3O4 — CID 4225190

IUPAC4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O
InChIInChI=1S/C20H11Cl2N3O4/c21-13-3-6-18-16(8-13)24-20(29-18)11-1-4-15(5-2-11)23-10-12-7-14(22)9-17(19(12)26)25(27)28/h1-10,26H/b23-10+
InChIKeyFOQYRPXNCJOMQS-AUEPDCJTSA-N
MW428.23 g/mol
LogP6.17
Rot. Bonds4

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

4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 4225190) has the molecular formula C20H11Cl2N3O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
PubChem CID4225190
Molecular FormulaC20H11Cl2N3O4
Molecular Weight428.23 g/mol
Exact Mass427.01
IUPAC Name4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O
InChIInChI=1S/C20H11Cl2N3O4/c21-13-3-6-18-16(8-13)24-20(29-18)11-1-4-15(5-2-11)23-10-12-7-14(22)9-17(19(12)26)25(27)28/h1-10,26H/b23-10+
InChIKeyFOQYRPXNCJOMQS-AUEPDCJTSA-N
XLogP6.17
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (CID 4225190) is 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O.
What is the InChIKey of 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is FOQYRPXNCJOMQS-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4/c21-13-3-6-18-16(8-13)24-20(29-18)11-1-4-15(5-2-11)23-10-12-7-14(22)9-17(19(12)26)25(27)28/h1-10,26H/b23-10+.
What are the key properties of 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 428.23 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 4225190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).