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

C24H30N2O5 — CID 46216832

IUPAC(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C
InChIInChI=1S/C24H30N2O5/c1-18-11-12-21(17-23(18)29-3)19(2)25-30-15-7-8-16-31-26-22(13-14-24(27)28)20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-19+,26-22-
InChIKeyFZVUSQZMCWMVEM-LRHXISMSSA-N
MW426.51 g/mol
LogP4.81
Rot. Bonds13

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

(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46216832) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46216832
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C
InChIInChI=1S/C24H30N2O5/c1-18-11-12-21(17-23(18)29-3)19(2)25-30-15-7-8-16-31-26-22(13-14-24(27)28)20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-19+,26-22-
InChIKeyFZVUSQZMCWMVEM-LRHXISMSSA-N
XLogP4.81
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-(2-Methylphenoxy)methyl)-phenyl-2-(methoxyimido)acetic acid
CID 20055208
(alphaE)-alpha-(Methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic Acid
CID 15300765
(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46216831
(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229870
(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
(2Z)-2-(N-hydroxyimino)-3-(3-methoxyphenyl)propanoic acid
CID 127047495
methyl (2E)-2-methoxyimino-2-[2-[[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenoxy]methyl]phenyl]acetate
CID 137640936
3-(2,5-Dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
CID 25220803
(E)-ethyl 6-methoxy-1-(methoxyimino)-3-phenyl-1H-indene-2-carboxylate
CID 44443517
ethyl (3Z)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
CID 44413895
Methyl (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetate
CID 15346094
ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
CID 11845115

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46216832) is (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is FZVUSQZMCWMVEM-LRHXISMSSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-18-11-12-21(17-23(18)29-3)19(2)25-30-15-7-8-16-31-26-22(13-14-24(27)28)20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,27,28)/b25-19+,26-22-.
What are the key properties of (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46216832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).