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

C23H32N2O5 — CID 25263413

IUPAC(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C23H32N2O5/c1-6-12-29-25-16(4)20(23(26)27)14-18-7-9-19(10-8-18)28-13-11-21-17(5)30-22(24-21)15(2)3/h7-10,15,20H,6,11-14H2,1-5H3,(H,26,27)/b25-16+
InChIKeyXYLAYNPPVRLQIB-PCLIKHOPSA-N
MW416.52 g/mol
LogP4.77
Rot. Bonds12

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

(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (PubChem CID 25263413) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
PubChem CID25263413
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C23H32N2O5/c1-6-12-29-25-16(4)20(23(26)27)14-18-7-9-19(10-8-18)28-13-11-21-17(5)30-22(24-21)15(2)3/h7-10,15,20H,6,11-14H2,1-5H3,(H,26,27)/b25-16+
InChIKeyXYLAYNPPVRLQIB-PCLIKHOPSA-N
XLogP4.77
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.77
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)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The IUPAC name of (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (CID 25263413) is (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The InChIKey is XYLAYNPPVRLQIB-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-6-12-29-25-16(4)20(23(26)27)14-18-7-9-19(10-8-18)28-13-11-21-17(5)30-22(24-21)15(2)3/h7-10,15,20H,6,11-14H2,1-5H3,(H,26,27)/b25-16+.
What are the key properties of (3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.77, 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-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 25263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).