(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid

C28H30N2O4 — CID 46229834

IUPAC(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-22(25-15-10-16-26(21-25)23-11-4-2-5-12-23)29-33-19-8-9-20-34-30-27(17-18-28(31)32)24-13-6-3-7-14-24/h2-7,10-16,21H,8-9,17-20H2,1H3,(H,31,32)/b29-22+,30-27-
InChIKeyJEYYIEGZMBGNNH-DNLCAZFRSA-N
MW458.56 g/mol
LogP6.16
Rot. Bonds13

About (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid

(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid (PubChem CID 46229834) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid
PubChem CID46229834
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-22(25-15-10-16-26(21-25)23-11-4-2-5-12-23)29-33-19-8-9-20-34-30-27(17-18-28(31)32)24-13-6-3-7-14-24/h2-7,10-16,21H,8-9,17-20H2,1H3,(H,31,32)/b29-22+,30-27-
InChIKeyJEYYIEGZMBGNNH-DNLCAZFRSA-N
XLogP6.16
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.16
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-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid?
The IUPAC name of (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid (CID 46229834) is (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid.
What is the SMILES notation for (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid?
The canonical SMILES for (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid?
The InChIKey is JEYYIEGZMBGNNH-DNLCAZFRSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-22(25-15-10-16-26(21-25)23-11-4-2-5-12-23)29-33-19-8-9-20-34-30-27(17-18-28(31)32)24-13-6-3-7-14-24/h2-7,10-16,21H,8-9,17-20H2,1H3,(H,31,32)/b29-22+,30-27-.
What are the key properties of (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid?
(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid has a molecular weight of 458.56 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid is sourced from PubChem (CID 46229834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).