3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid

C22H27N3O4 — CID 89468590

IUPAC3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC/N=N/Nc1cc(COc2ccc(CC(C)C(=O)O)cc2)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C22H27N3O4/c1-14(21(26)27)9-15-5-7-19(8-6-15)28-13-17-11-18(24-25-23-4)10-16-12-22(2,3)29-20(16)17/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,23,24)(H,26,27)
InChIKeyZETXLJURBFCJDF-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.65
Rot. Bonds8

About 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid

3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 89468590) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID89468590
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC/N=N/Nc1cc(COc2ccc(CC(C)C(=O)O)cc2)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C22H27N3O4/c1-14(21(26)27)9-15-5-7-19(8-6-15)28-13-17-11-18(24-25-23-4)10-16-12-22(2,3)29-20(16)17/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,23,24)(H,26,27)
InChIKeyZETXLJURBFCJDF-UHFFFAOYSA-N
XLogP4.65
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 89468590) is 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid is C/N=N/Nc1cc(COc2ccc(CC(C)C(=O)O)cc2)c2c(c1)CC(C)(C)O2.
What is the InChIKey of 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is ZETXLJURBFCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(21(26)27)9-15-5-7-19(8-6-15)28-13-17-11-18(24-25-23-4)10-16-12-22(2,3)29-20(16)17/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,23,24)(H,26,27).
What are the key properties of 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 397.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 89468590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).