ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C17H21NO4 — CID 15445660

IUPACethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(C(=O)CCCCc2ccccc2)=NO1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)16-12-14(18-22-16)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,16H,2,6-7,10-12H2,1H3
InChIKeyZBDUQGISLNFWCV-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.68
Rot. Bonds8

About ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 15445660) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID15445660
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(C(=O)CCCCc2ccccc2)=NO1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)16-12-14(18-22-16)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,16H,2,6-7,10-12H2,1H3
InChIKeyZBDUQGISLNFWCV-UHFFFAOYSA-N
XLogP2.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.68
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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Related Compounds

1-[5-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-phenylpentan-1-one
CID 15445662
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
ethyl 6-phenylhexyl carbonate
CID 67250774
benzyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 14998593
ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate
CID 70062724
4-phenylbutyl butanoate
CID 59678642
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398820
bis(3-phenylpropyl) hexanedioate
CID 59854363
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 15445660) is ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1CC(C(=O)CCCCc2ccccc2)=NO1.
What is the InChIKey of ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is ZBDUQGISLNFWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-17(20)16-12-14(18-22-16)15(19)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,16H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 15445660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).