methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate

C15H17NO5 — CID 162414699

IUPACmethyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)CC(c2ccccc2)=NO1
InChIInChI=1S/C15H17NO5/c1-19-13(17)8-9-15(14(18)20-2)10-12(16-21-15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyJRIQZEXXPGGYBC-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.68
Rot. Bonds5

About methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate

methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 162414699) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID162414699
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)CC(c2ccccc2)=NO1
InChIInChI=1S/C15H17NO5/c1-19-13(17)8-9-15(14(18)20-2)10-12(16-21-15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyJRIQZEXXPGGYBC-UHFFFAOYSA-N
XLogP1.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 162414699) is methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is COC(=O)CCC1(C(=O)OC)CC(c2ccccc2)=NO1.
What is the InChIKey of methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is JRIQZEXXPGGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-13(17)8-9-15(14(18)20-2)10-12(16-21-15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 162414699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).