ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate

C22H28N2O4 — CID 90938223

IUPACethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C22H28N2O4/c1-7-27-22(26)16(6)23-24-17-10-14(4)21(15(5)11-17)28-18-8-9-20(25)19(12-18)13(2)3/h8-13,16,25H,7H2,1-6H3/b24-23+
InChIKeyVTVQPVSRCIRJNL-WCWDXBQESA-N
MW384.48 g/mol
LogP5.96
Rot. Bonds7

About ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate

ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate (PubChem CID 90938223) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
PubChem CID90938223
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C22H28N2O4/c1-7-27-22(26)16(6)23-24-17-10-14(4)21(15(5)11-17)28-18-8-9-20(25)19(12-18)13(2)3/h8-13,16,25H,7H2,1-6H3/b24-23+
InChIKeyVTVQPVSRCIRJNL-WCWDXBQESA-N
XLogP5.96
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.96
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'}

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Related Compounds

4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
1-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-(4-methoxyphenyl)urea
CID 142200724
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
CID 10435581
4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
CID 142200793
(4-methoxyphenyl) N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]carbamate
CID 142200774
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135486150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate?
The IUPAC name of ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate (CID 90938223) is ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate?
The InChIKey is VTVQPVSRCIRJNL-WCWDXBQESA-N. The full InChI is InChI=1S/C22H28N2O4/c1-7-27-22(26)16(6)23-24-17-10-14(4)21(15(5)11-17)28-18-8-9-20(25)19(12-18)13(2)3/h8-13,16,25H,7H2,1-6H3/b24-23+.
What are the key properties of ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate?
ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate has a molecular weight of 384.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate is sourced from PubChem (CID 90938223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).