5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C23H24N2O5 — CID 169220133

IUPAC5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCN/N=C(/Cc1cc2c(c(C(=O)O)c1)OCC2)c1cc(OC2CCC2)ccc1C=O
InChIInChI=1S/C23H24N2O5/c1-24-25-21(11-14-9-15-7-8-29-22(15)20(10-14)23(27)28)19-12-18(6-5-16(19)13-26)30-17-3-2-4-17/h5-6,9-10,12-13,17,24H,2-4,7-8,11H2,1H3,(H,27,28)/b25-21-
InChIKeyQRQLUJXBJJMJFK-DAFNUICNSA-N
MW408.45 g/mol
LogP3.23
Rot. Bonds8

About 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 169220133) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID169220133
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCN/N=C(/Cc1cc2c(c(C(=O)O)c1)OCC2)c1cc(OC2CCC2)ccc1C=O
InChIInChI=1S/C23H24N2O5/c1-24-25-21(11-14-9-15-7-8-29-22(15)20(10-14)23(27)28)19-12-18(6-5-16(19)13-26)30-17-3-2-4-17/h5-6,9-10,12-13,17,24H,2-4,7-8,11H2,1H3,(H,27,28)/b25-21-
InChIKeyQRQLUJXBJJMJFK-DAFNUICNSA-N
XLogP3.23
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 169220133) is 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is CN/N=C(/Cc1cc2c(c(C(=O)O)c1)OCC2)c1cc(OC2CCC2)ccc1C=O.
What is the InChIKey of 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is QRQLUJXBJJMJFK-DAFNUICNSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-24-25-21(11-14-9-15-7-8-29-22(15)20(10-14)23(27)28)19-12-18(6-5-16(19)13-26)30-17-3-2-4-17/h5-6,9-10,12-13,17,24H,2-4,7-8,11H2,1H3,(H,27,28)/b25-21-.
What are the key properties of 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-(5-cyclobutyloxy-2-formylphenyl)-2-(methylhydrazinylidene)ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 169220133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).