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

C23H27FN2O5 — CID 46229903

IUPAC(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F
InChIInChI=1S/C23H27FN2O5/c1-17(19-10-11-20(24)22(16-19)29-2)25-30-14-6-7-15-31-26-21(12-13-23(27)28)18-8-4-3-5-9-18/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,27,28)/b25-17+,26-21-
InChIKeyAKHWDHRUVKJZKN-TUQRYJEVSA-N
MW430.48 g/mol
LogP4.64
Rot. Bonds13

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

(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229903) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229903
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F
InChIInChI=1S/C23H27FN2O5/c1-17(19-10-11-20(24)22(16-19)29-2)25-30-14-6-7-15-31-26-21(12-13-23(27)28)18-8-4-3-5-9-18/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,27,28)/b25-17+,26-21-
InChIKeyAKHWDHRUVKJZKN-TUQRYJEVSA-N
XLogP4.64
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.64
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'}

Analyze (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2978440
(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46216831
(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46216832
(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229870
(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
(2Z)-2-(N-Hydroxyimino)-3-(4-methoxyphenyl)propanoic acid
CID 6399860
(E)-ethyl 6-methoxy-1-(methoxyimino)-3-phenyl-1H-indene-2-carboxylate
CID 44443517
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid
CID 118726812
ethyl (3Z)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
CID 44413895
ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
CID 11845115
Ethyl 5-[4-(3-fluoro-4-methoxyphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270954

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229903) is (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is AKHWDHRUVKJZKN-TUQRYJEVSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-17(19-10-11-20(24)22(16-19)29-2)25-30-14-6-7-15-31-26-21(12-13-23(27)28)18-8-4-3-5-9-18/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,27,28)/b25-17+,26-21-.
What are the key properties of (4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 430.48 g/mol, XLogP of 4.64, 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-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).