(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

C23H28N2O4 — CID 46229788

IUPAC(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C23H28N2O4/c1-18-10-12-20(13-11-18)19(2)24-28-16-6-7-17-29-25-22(14-15-23(26)27)21-8-4-3-5-9-21/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-19+,25-22-
InChIKeyXCEPFGMRAXSHEE-TXAGBZNJSA-N
MW396.49 g/mol
LogP4.80
Rot. Bonds12

About (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229788) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229788
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C23H28N2O4/c1-18-10-12-20(13-11-18)19(2)24-28-16-6-7-17-29-25-22(14-15-23(26)27)21-8-4-3-5-9-21/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-19+,25-22-
InChIKeyXCEPFGMRAXSHEE-TXAGBZNJSA-N
XLogP4.80
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229788) is (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is XCEPFGMRAXSHEE-TXAGBZNJSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-18-10-12-20(13-11-18)19(2)24-28-16-6-7-17-29-25-22(14-15-23(26)27)21-8-4-3-5-9-21/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-19+,25-22-.
What are the key properties of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).