(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

C27H32N2O5 — CID 25263404

IUPAC(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESCCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-4-5-16-33-29-19(2)24(27(30)31)18-21-11-13-23(14-12-21)32-17-15-25-20(3)34-26(28-25)22-9-7-6-8-10-22/h6-14,24H,4-5,15-18H2,1-3H3,(H,30,31)/b29-19+
InChIKeyWBPYSIGQTKIARR-VUTHCHCSSA-N
MW464.56 g/mol
LogP5.71
Rot. Bonds13

About (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25263404) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
PubChem CID25263404
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESCCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-4-5-16-33-29-19(2)24(27(30)31)18-21-11-13-23(14-12-21)32-17-15-25-20(3)34-26(28-25)22-9-7-6-8-10-22/h6-14,24H,4-5,15-18H2,1-3H3,(H,30,31)/b29-19+
InChIKeyWBPYSIGQTKIARR-VUTHCHCSSA-N
XLogP5.71
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.71
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 (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (CID 25263404) is (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is CCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is WBPYSIGQTKIARR-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-16-33-29-19(2)24(27(30)31)18-21-11-13-23(14-12-21)32-17-15-25-20(3)34-26(28-25)22-9-7-6-8-10-22/h6-14,24H,4-5,15-18H2,1-3H3,(H,30,31)/b29-19+.
What are the key properties of (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
(3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25263404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).