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

C24H30N2O6 — CID 46229870

IUPAC(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O6/c1-18(20-11-13-22(29-2)23(17-20)30-3)25-31-15-7-8-16-32-26-21(12-14-24(27)28)19-9-5-4-6-10-19/h4-6,9-11,13,17H,7-8,12,14-16H2,1-3H3,(H,27,28)/b25-18+,26-21-
InChIKeyNRVBZUVHXBZFDN-BWDNKYJZSA-N
MW442.51 g/mol
LogP4.51
Rot. Bonds14

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

(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229870) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229870
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O6/c1-18(20-11-13-22(29-2)23(17-20)30-3)25-31-15-7-8-16-32-26-21(12-14-24(27)28)19-9-5-4-6-10-19/h4-6,9-11,13,17H,7-8,12,14-16H2,1-3H3,(H,27,28)/b25-18+,26-21-
InChIKeyNRVBZUVHXBZFDN-BWDNKYJZSA-N
XLogP4.51
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-(3-ethoxy-4-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one
CID 685684
4-(Benzo[d][1,3]dioxol-5-ylmethylene)-3-phenylisoxazol-5(4H)-one
CID 5394836
3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2978440
(S)-3-(3-((E)-1-(4-Methoxybenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25115103
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 809304
3-(3-(Benzyloxy)-4-methoxyphenyl)propanoic acid
CID 9971231
4-[4-(benzyloxy)-3-ethoxybenzylidene]-3-methyl-5(4H)-isoxazolone
CID 745143
4-(3,4-Dimethoxy-benzylidene)-3-phenyl-4H-isoxazol-5-one
CID 809302
(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5396132
(NZ)-N-[1-[25-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]ethylidene]hydroxylamine
CID 5756536
(4E)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-isoxazolone
CID 9551283
(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-isoxazolone
CID 9551500

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229870) is (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is NRVBZUVHXBZFDN-BWDNKYJZSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-18(20-11-13-22(29-2)23(17-20)30-3)25-31-15-7-8-16-32-26-21(12-14-24(27)28)19-9-5-4-6-10-19/h4-6,9-11,13,17H,7-8,12,14-16H2,1-3H3,(H,27,28)/b25-18+,26-21-.
What are the key properties of (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 442.51 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).