methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate

C20H23N3O5 — CID 135675018

IUPACmethyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)14-11-13(9-10-18(24)28-4)12-16(19(14)25)22-21-15-7-5-6-8-17(15)23(26)27/h5-8,11-12,25H,9-10H2,1-4H3/b22-21+
InChIKeyWYAOOYQXXBXTAQ-QURGRASLSA-N
MW385.42 g/mol
LogP5.12
Rot. Bonds6

About methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate

methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate (PubChem CID 135675018) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate
PubChem CID135675018
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)14-11-13(9-10-18(24)28-4)12-16(19(14)25)22-21-15-7-5-6-8-17(15)23(26)27/h5-8,11-12,25H,9-10H2,1-4H3/b22-21+
InChIKeyWYAOOYQXXBXTAQ-QURGRASLSA-N
XLogP5.12
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate (CID 135675018) is methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate is COC(=O)CCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate?
The InChIKey is WYAOOYQXXBXTAQ-QURGRASLSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)14-11-13(9-10-18(24)28-4)12-16(19(14)25)22-21-15-7-5-6-8-17(15)23(26)27/h5-8,11-12,25H,9-10H2,1-4H3/b22-21+.
What are the key properties of methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate?
methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate has a molecular weight of 385.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate is sourced from PubChem (CID 135675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).