tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate

C28H33NO5 — CID 142189302

IUPACtert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33NO5/c1-20-24(29-27(33-20)22-10-6-5-7-11-22)18-19-32-23-16-14-21(15-17-23)25(30)12-8-9-13-26(31)34-28(2,3)4/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3
InChIKeyCAAAIBNASRZEMZ-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.36
Rot. Bonds11

About tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate

tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate (PubChem CID 142189302) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
PubChem CID142189302
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Nametert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33NO5/c1-20-24(29-27(33-20)22-10-6-5-7-11-22)18-19-32-23-16-14-21(15-17-23)25(30)12-8-9-13-26(31)34-28(2,3)4/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3
InChIKeyCAAAIBNASRZEMZ-UHFFFAOYSA-N
XLogP6.36
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 70830765
tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 58979302
tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 20605015
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid
CID 58977585
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate?
The IUPAC name of tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate (CID 142189302) is tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate.
What is the SMILES notation for tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate?
The canonical SMILES for tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate?
The InChIKey is CAAAIBNASRZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-20-24(29-27(33-20)22-10-6-5-7-11-22)18-19-32-23-16-14-21(15-17-23)25(30)12-8-9-13-26(31)34-28(2,3)4/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3.
What are the key properties of tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate?
tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate has a molecular weight of 463.57 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate is sourced from PubChem (CID 142189302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).