3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol

C24H14ClN3O5 — CID 4569021

IUPAC3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1O
InChIInChI=1S/C24H14ClN3O5/c25-16-7-15(23(30)20(10-16)28(31)32)12-26-17-5-6-22-19(11-17)27-24(33-22)18-8-13-3-1-2-4-14(13)9-21(18)29/h1-12,29-30H/b26-12+
InChIKeyHJJLQKRKZPKSQB-RPPGKUMJSA-N
MW459.85 g/mol
LogP6.37
Rot. Bonds4

About 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol

3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol (PubChem CID 4569021) has the molecular formula C24H14ClN3O5 and a molecular weight of 459.85 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
PubChem CID4569021
Molecular FormulaC24H14ClN3O5
Molecular Weight459.85 g/mol
Exact Mass459.06
IUPAC Name3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1O
InChIInChI=1S/C24H14ClN3O5/c25-16-7-15(23(30)20(10-16)28(31)32)12-26-17-5-6-22-19(11-17)27-24(33-22)18-8-13-3-1-2-4-14(13)9-21(18)29/h1-12,29-30H/b26-12+
InChIKeyHJJLQKRKZPKSQB-RPPGKUMJSA-N
XLogP6.37
TPSA121.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 56.37
H-Bond Donors ≤ 52
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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Related Compounds

4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The IUPAC name of 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol (CID 4569021) is 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The canonical SMILES for 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1O.
What is the InChIKey of 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The InChIKey is HJJLQKRKZPKSQB-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H14ClN3O5/c25-16-7-15(23(30)20(10-16)28(31)32)12-26-17-5-6-22-19(11-17)27-24(33-22)18-8-13-3-1-2-4-14(13)9-21(18)29/h1-12,29-30H/b26-12+.
What are the key properties of 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol has a molecular weight of 459.85 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol is sourced from PubChem (CID 4569021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).