(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

C24H30N2O4 — CID 46229871

IUPAC(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H30N2O4/c1-18-11-12-22(17-19(18)2)20(3)25-29-15-7-8-16-30-26-23(13-14-24(27)28)21-9-5-4-6-10-21/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-20+,26-23-
InChIKeyAHSPCWCKKHRZAG-WHVOXNPRSA-N
MW410.51 g/mol
LogP5.11
Rot. Bonds12

About (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229871) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229871
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H30N2O4/c1-18-11-12-22(17-19(18)2)20(3)25-29-15-7-8-16-30-26-23(13-14-24(27)28)21-9-5-4-6-10-21/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-20+,26-23-
InChIKeyAHSPCWCKKHRZAG-WHVOXNPRSA-N
XLogP5.11
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.11
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-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229871) is (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is AHSPCWCKKHRZAG-WHVOXNPRSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18-11-12-22(17-19(18)2)20(3)25-29-15-7-8-16-30-26-23(13-14-24(27)28)21-9-5-4-6-10-21/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-20+,26-23-.
What are the key properties of (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.11, 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-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).