4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate

C20H19NO4 — CID 162672542

IUPAC4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H19NO4/c22-19(24-14-8-7-11-16-9-3-1-4-10-16)21-15-18(25-20(21)23)17-12-5-2-6-13-17/h1-6,9-10,12-13,15H,7-8,11,14H2
InChIKeyHKUDFNKONNDOTQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.12
Rot. Bonds6

About 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate

4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate (PubChem CID 162672542) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate
PubChem CID162672542
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H19NO4/c22-19(24-14-8-7-11-16-9-3-1-4-10-16)21-15-18(25-20(21)23)17-12-5-2-6-13-17/h1-6,9-10,12-13,15H,7-8,11,14H2
InChIKeyHKUDFNKONNDOTQ-UHFFFAOYSA-N
XLogP4.12
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate?
The IUPAC name of 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate (CID 162672542) is 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate.
What is the SMILES notation for 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate?
The canonical SMILES for 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate is O=C(OCCCCc1ccccc1)n1cc(-c2ccccc2)oc1=O.
What is the InChIKey of 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate?
The InChIKey is HKUDFNKONNDOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19(24-14-8-7-11-16-9-3-1-4-10-16)21-15-18(25-20(21)23)17-12-5-2-6-13-17/h1-6,9-10,12-13,15H,7-8,11,14H2.
What are the key properties of 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate?
4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 2-oxo-5-phenyl-1,3-oxazole-3-carboxylate is sourced from PubChem (CID 162672542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).