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

C27H17Cl2N3O4 — CID 4019500

IUPAC4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O
InChIInChI=1S/C27H17Cl2N3O4/c28-19-6-8-21(22(29)13-19)27-31-23-14-20(7-9-25(23)36-27)30-15-18-11-17(10-16-4-2-1-3-5-16)12-24(26(18)33)32(34)35/h1-9,11-15,33H,10H2/b30-15+
InChIKeyHAJVWONICDXKOT-FJEPWZHXSA-N
MW518.36 g/mol
LogP7.76
Rot. Bonds6

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

4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol (PubChem CID 4019500) has the molecular formula C27H17Cl2N3O4 and a molecular weight of 518.36 g/mol. Its IUPAC name is 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
PubChem CID4019500
Molecular FormulaC27H17Cl2N3O4
Molecular Weight518.36 g/mol
Exact Mass517.06
IUPAC Name4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O
InChIInChI=1S/C27H17Cl2N3O4/c28-19-6-8-21(22(29)13-19)27-31-23-14-20(7-9-25(23)36-27)30-15-18-11-17(10-16-4-2-1-3-5-16)12-24(26(18)33)32(34)35/h1-9,11-15,33H,10H2/b30-15+
InChIKeyHAJVWONICDXKOT-FJEPWZHXSA-N
XLogP7.76
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 57.76
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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Related Compounds

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
CID 4015317
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3998271
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
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
4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 3513482
2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978521
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol (CID 4019500) is 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O.
What is the InChIKey of 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The InChIKey is HAJVWONICDXKOT-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H17Cl2N3O4/c28-19-6-8-21(22(29)13-19)27-31-23-14-20(7-9-25(23)36-27)30-15-18-11-17(10-16-4-2-1-3-5-16)12-24(26(18)33)32(34)35/h1-9,11-15,33H,10H2/b30-15+.
What are the key properties of 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol has a molecular weight of 518.36 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 4019500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).