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

C26H34N2O4 — CID 46229833

IUPAC(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C26H34N2O4/c1-3-4-11-22-12-10-15-24(20-22)21(2)27-31-18-8-9-19-32-28-25(16-17-26(29)30)23-13-6-5-7-14-23/h5-7,10,12-15,20H,3-4,8-9,11,16-19H2,1-2H3,(H,29,30)/b27-21+,28-25-
InChIKeySARCXQPFDLCCLT-LMVJEOCVSA-N
MW438.57 g/mol
LogP5.84
Rot. Bonds15

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

(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229833) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229833
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C26H34N2O4/c1-3-4-11-22-12-10-15-24(20-22)21(2)27-31-18-8-9-19-32-28-25(16-17-26(29)30)23-13-6-5-7-14-23/h5-7,10,12-15,20H,3-4,8-9,11,16-19H2,1-2H3,(H,29,30)/b27-21+,28-25-
InChIKeySARCXQPFDLCCLT-LMVJEOCVSA-N
XLogP5.84
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.84
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-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229833) is (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is SARCXQPFDLCCLT-LMVJEOCVSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-4-11-22-12-10-15-24(20-22)21(2)27-31-18-8-9-19-32-28-25(16-17-26(29)30)23-13-6-5-7-14-23/h5-7,10,12-15,20H,3-4,8-9,11,16-19H2,1-2H3,(H,29,30)/b27-21+,28-25-.
What are the key properties of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 438.57 g/mol, XLogP of 5.84, 15 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-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).