[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate

C19H20N2O4 — CID 135993585

IUPAC[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(/N=N/c2ccc(CO)cc2)c1O
InChIInChI=1S/C19H20N2O4/c1-12(2)19(24)25-11-15-8-13(3)9-17(18(15)23)21-20-16-6-4-14(10-22)5-7-16/h4-9,22-23H,1,10-11H2,2-3H3/b21-20+
InChIKeyQRHBEJOMADHFLG-QZQOTICOSA-N
MW340.38 g/mol
LogP4.23
Rot. Bonds6

About [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate

[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate (PubChem CID 135993585) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
PubChem CID135993585
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(/N=N/c2ccc(CO)cc2)c1O
InChIInChI=1S/C19H20N2O4/c1-12(2)19(24)25-11-15-8-13(3)9-17(18(15)23)21-20-16-6-4-14(10-22)5-7-16/h4-9,22-23H,1,10-11H2,2-3H3/b21-20+
InChIKeyQRHBEJOMADHFLG-QZQOTICOSA-N
XLogP4.23
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate (CID 135993585) is [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(C)cc(/N=N/c2ccc(CO)cc2)c1O.
What is the InChIKey of [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is QRHBEJOMADHFLG-QZQOTICOSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(2)19(24)25-11-15-8-13(3)9-17(18(15)23)21-20-16-6-4-14(10-22)5-7-16/h4-9,22-23H,1,10-11H2,2-3H3/b21-20+.
What are the key properties of [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate?
[2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[4-(hydroxymethyl)phenyl]diazenyl]-5-methylphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 135993585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).