4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C26H15Cl3N4O2 — CID 5146852

IUPAC4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccc(Cl)cc2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C26H15Cl3N4O2/c27-17-2-4-18(5-3-17)32-33-20-6-9-24(34)16(11-20)14-30-19-7-10-25-23(13-19)31-26(35-25)15-1-8-21(28)22(29)12-15/h1-14,34H/b30-14+,33-32+
InChIKeyGXIRJQGCJIJBKN-AYAZLWNVSA-N
MW521.79 g/mol
LogP9.33
Rot. Bonds5

About 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 5146852) has the molecular formula C26H15Cl3N4O2 and a molecular weight of 521.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID5146852
Molecular FormulaC26H15Cl3N4O2
Molecular Weight521.79 g/mol
Exact Mass520.03
IUPAC Name4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccc(Cl)cc2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C26H15Cl3N4O2/c27-17-2-4-18(5-3-17)32-33-20-6-9-24(34)16(11-20)14-30-19-7-10-25-23(13-19)31-26(35-25)15-1-8-21(28)22(29)12-15/h1-14,34H/b30-14+,33-32+
InChIKeyGXIRJQGCJIJBKN-AYAZLWNVSA-N
XLogP9.33
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 5146852) is 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Oc1ccc(/N=N/c2ccc(Cl)cc2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is GXIRJQGCJIJBKN-AYAZLWNVSA-N. The full InChI is InChI=1S/C26H15Cl3N4O2/c27-17-2-4-18(5-3-17)32-33-20-6-9-24(34)16(11-20)14-30-19-7-10-25-23(13-19)31-26(35-25)15-1-8-21(28)22(29)12-15/h1-14,34H/b30-14+,33-32+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 521.79 g/mol, XLogP of 9.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 5146852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).