diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate

C30H29NO5 — CID 134846068

IUPACdiethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(/C=C/c2ccccc2)(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C30H29NO5/c1-3-34-28(32)26-27(29(33)35-4-2)36-31(22-24-16-10-6-11-17-24)30(26,25-18-12-7-13-19-25)21-20-23-14-8-5-9-15-23/h5-21H,3-4,22H2,1-2H3/b21-20+
InChIKeyKJIHRPLOLFUENH-QZQOTICOSA-N
MW483.56 g/mol
LogP5.42
Rot. Bonds9

About diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate

diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate (PubChem CID 134846068) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate
PubChem CID134846068
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Namediethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(/C=C/c2ccccc2)(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C30H29NO5/c1-3-34-28(32)26-27(29(33)35-4-2)36-31(22-24-16-10-6-11-17-24)30(26,25-18-12-7-13-19-25)21-20-23-14-8-5-9-15-23/h5-21H,3-4,22H2,1-2H3/b21-20+
InChIKeyKJIHRPLOLFUENH-QZQOTICOSA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate (CID 134846068) is diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(/C=C/c2ccccc2)(c2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is KJIHRPLOLFUENH-QZQOTICOSA-N. The full InChI is InChI=1S/C30H29NO5/c1-3-34-28(32)26-27(29(33)35-4-2)36-31(22-24-16-10-6-11-17-24)30(26,25-18-12-7-13-19-25)21-20-23-14-8-5-9-15-23/h5-21H,3-4,22H2,1-2H3/b21-20+.
What are the key properties of diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate?
diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 483.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 134846068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).