propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate

C22H28N2O3 — CID 136911011

IUPACpropan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate
SMILESCc1cc(O)c(C(=O)OC(C)C)c(C)c1/N=N/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-13(2)27-21(26)19-15(4)20(14(3)12-18(19)25)24-23-17-10-8-16(9-11-17)22(5,6)7/h8-13,25H,1-7H3/b24-23+
InChIKeyQXMXMOWWMBGLEC-WCWDXBQESA-N
MW368.48 g/mol
LogP6.29
Rot. Bonds4

About propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate

propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate (PubChem CID 136911011) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate
PubChem CID136911011
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namepropan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate
SMILESCc1cc(O)c(C(=O)OC(C)C)c(C)c1/N=N/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-13(2)27-21(26)19-15(4)20(14(3)12-18(19)25)24-23-17-10-8-16(9-11-17)22(5,6)7/h8-13,25H,1-7H3/b24-23+
InChIKeyQXMXMOWWMBGLEC-WCWDXBQESA-N
XLogP6.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate?
The IUPAC name of propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate (CID 136911011) is propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate.
What is the SMILES notation for propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate?
The canonical SMILES for propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate is Cc1cc(O)c(C(=O)OC(C)C)c(C)c1/N=N/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate?
The InChIKey is QXMXMOWWMBGLEC-WCWDXBQESA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13(2)27-21(26)19-15(4)20(14(3)12-18(19)25)24-23-17-10-8-16(9-11-17)22(5,6)7/h8-13,25H,1-7H3/b24-23+.
What are the key properties of propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate?
propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate has a molecular weight of 368.48 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate is sourced from PubChem (CID 136911011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).