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

C27H32N2O5 — CID 25263403

IUPAC(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid
SMILESC/C(=N\OCC(C)C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-18(2)17-33-29-19(3)24(27(30)31)16-21-10-12-23(13-11-21)32-15-14-25-20(4)34-26(28-25)22-8-6-5-7-9-22/h5-13,18,24H,14-17H2,1-4H3,(H,30,31)/b29-19+
InChIKeyRNSUEJRAULJYDR-VUTHCHCSSA-N
MW464.56 g/mol
LogP5.56
Rot. Bonds12

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

(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid (PubChem CID 25263403) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid
PubChem CID25263403
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid
SMILESC/C(=N\OCC(C)C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-18(2)17-33-29-19(3)24(27(30)31)16-21-10-12-23(13-11-21)32-15-14-25-20(4)34-26(28-25)22-8-6-5-7-9-22/h5-13,18,24H,14-17H2,1-4H3,(H,30,31)/b29-19+
InChIKeyRNSUEJRAULJYDR-VUTHCHCSSA-N
XLogP5.56
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid?
The IUPAC name of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid (CID 25263403) is (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid.
What is the SMILES notation for (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid?
The canonical SMILES for (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid is C/C(=N\OCC(C)C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid?
The InChIKey is RNSUEJRAULJYDR-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18(2)17-33-29-19(3)24(27(30)31)16-21-10-12-23(13-11-21)32-15-14-25-20(4)34-26(28-25)22-8-6-5-7-9-22/h5-13,18,24H,14-17H2,1-4H3,(H,30,31)/b29-19+.
What are the key properties of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid?
(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid is sourced from PubChem (CID 25263403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).