4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid

C21H24N2O6 — CID 136506479

IUPAC4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(C)cc(/N=N/c2cc(OC)c(OC)c(OC)c2)c1O)C(=O)O
InChIInChI=1S/C21H24N2O6/c1-12-8-14(7-6-13(2)21(25)26)19(24)16(9-12)23-22-15-10-17(27-3)20(29-5)18(11-15)28-4/h8-11,24H,2,6-7H2,1,3-5H3,(H,25,26)/b23-22+
InChIKeyBXGIQQZTZWZPEA-GHVJWSGMSA-N
MW400.43 g/mol
LogP4.72
Rot. Bonds9

About 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid

4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid (PubChem CID 136506479) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
PubChem CID136506479
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(C)cc(/N=N/c2cc(OC)c(OC)c(OC)c2)c1O)C(=O)O
InChIInChI=1S/C21H24N2O6/c1-12-8-14(7-6-13(2)21(25)26)19(24)16(9-12)23-22-15-10-17(27-3)20(29-5)18(11-15)28-4/h8-11,24H,2,6-7H2,1,3-5H3,(H,25,26)/b23-22+
InChIKeyBXGIQQZTZWZPEA-GHVJWSGMSA-N
XLogP4.72
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The IUPAC name of 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid (CID 136506479) is 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid is C=C(CCc1cc(C)cc(/N=N/c2cc(OC)c(OC)c(OC)c2)c1O)C(=O)O.
What is the InChIKey of 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The InChIKey is BXGIQQZTZWZPEA-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12-8-14(7-6-13(2)21(25)26)19(24)16(9-12)23-22-15-10-17(27-3)20(29-5)18(11-15)28-4/h8-11,24H,2,6-7H2,1,3-5H3,(H,25,26)/b23-22+.
What are the key properties of 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-5-methyl-3-[(3,4,5-trimethoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid is sourced from PubChem (CID 136506479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).