methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate

C23H18N2O7 — CID 141026175

IUPACmethyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(/N=N/c2ccc(OC(=O)c3ccccc3)c(C(=O)OC)c2)ccc1O
InChIInChI=1S/C23H18N2O7/c1-30-22(28)17-12-15(8-10-19(17)26)24-25-16-9-11-20(18(13-16)23(29)31-2)32-21(27)14-6-4-3-5-7-14/h3-13,26H,1-2H3/b25-24+
InChIKeyZBCIJYSVMSGNEA-OCOZRVBESA-N
MW434.40 g/mol
LogP4.60
Rot. Bonds6

About methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate

methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate (PubChem CID 141026175) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate
PubChem CID141026175
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Namemethyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(/N=N/c2ccc(OC(=O)c3ccccc3)c(C(=O)OC)c2)ccc1O
InChIInChI=1S/C23H18N2O7/c1-30-22(28)17-12-15(8-10-19(17)26)24-25-16-9-11-20(18(13-16)23(29)31-2)32-21(27)14-6-4-3-5-7-14/h3-13,26H,1-2H3/b25-24+
InChIKeyZBCIJYSVMSGNEA-OCOZRVBESA-N
XLogP4.60
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate (CID 141026175) is methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate is COC(=O)c1cc(/N=N/c2ccc(OC(=O)c3ccccc3)c(C(=O)OC)c2)ccc1O.
What is the InChIKey of methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate?
The InChIKey is ZBCIJYSVMSGNEA-OCOZRVBESA-N. The full InChI is InChI=1S/C23H18N2O7/c1-30-22(28)17-12-15(8-10-19(17)26)24-25-16-9-11-20(18(13-16)23(29)31-2)32-21(27)14-6-4-3-5-7-14/h3-13,26H,1-2H3/b25-24+.
What are the key properties of methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate?
methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate has a molecular weight of 434.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 141026175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).