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

C23H28N2O5 — CID 46216831

IUPAC(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5/c1-18(19-10-12-21(28-2)13-11-19)24-29-16-6-7-17-30-25-22(14-15-23(26)27)20-8-4-3-5-9-20/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-18+,25-22-
InChIKeyCUXMKERULDFQJG-PFSMGOMWSA-N
MW412.49 g/mol
LogP4.50
Rot. Bonds13

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

(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46216831) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46216831
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESCOc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5/c1-18(19-10-12-21(28-2)13-11-19)24-29-16-6-7-17-30-25-22(14-15-23(26)27)20-8-4-3-5-9-20/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-18+,25-22-
InChIKeyCUXMKERULDFQJG-PFSMGOMWSA-N
XLogP4.50
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46216831) is (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is CUXMKERULDFQJG-PFSMGOMWSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-18(19-10-12-21(28-2)13-11-19)24-29-16-6-7-17-30-25-22(14-15-23(26)27)20-8-4-3-5-9-20/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-18+,25-22-.
What are the key properties of (4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 412.49 g/mol, XLogP of 4.50, 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-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46216831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).