4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid

C25H24N4O5 — CID 168741989

IUPAC4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OCCCC(=O)O)no2)ccc1OC(C)C
InChIInChI=1S/C25H24N4O5/c1-15(2)33-22-12-9-16(14-21(22)26-3)25-27-24(29-34-25)19-7-4-6-18-17(19)10-11-20(18)28-32-13-5-8-23(30)31/h4,6-7,9,12,14-15H,5,8,10-11,13H2,1-2H3,(H,30,31)/b28-20-
InChIKeyPFEBABBGJGHBLU-RRAHZORUSA-N
MW460.49 g/mol
LogP5.27
Rot. Bonds9

About 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid

4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid (PubChem CID 168741989) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid
PubChem CID168741989
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OCCCC(=O)O)no2)ccc1OC(C)C
InChIInChI=1S/C25H24N4O5/c1-15(2)33-22-12-9-16(14-21(22)26-3)25-27-24(29-34-25)19-7-4-6-18-17(19)10-11-20(18)28-32-13-5-8-23(30)31/h4,6-7,9,12,14-15H,5,8,10-11,13H2,1-2H3,(H,30,31)/b28-20-
InChIKeyPFEBABBGJGHBLU-RRAHZORUSA-N
XLogP5.27
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid (CID 168741989) is 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/OCCCC(=O)O)no2)ccc1OC(C)C.
What is the InChIKey of 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid?
The InChIKey is PFEBABBGJGHBLU-RRAHZORUSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-15(2)33-22-12-9-16(14-21(22)26-3)25-27-24(29-34-25)19-7-4-6-18-17(19)10-11-20(18)28-32-13-5-8-23(30)31/h4,6-7,9,12,14-15H,5,8,10-11,13H2,1-2H3,(H,30,31)/b28-20-.
What are the key properties of 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid?
4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid has a molecular weight of 460.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]amino]oxybutanoic acid is sourced from PubChem (CID 168741989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).