ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate

C31H35NO6 — CID 68559204

IUPACethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2ccc(-c3ccc(-c4cc(C(C)(C)C)on4)cc3)o2)cc1)OCC
InChIInChI=1S/C31H35NO6/c1-6-34-28(30(33)35-7-2)18-21-8-14-24(15-9-21)36-20-25-16-17-27(37-25)23-12-10-22(11-13-23)26-19-29(38-32-26)31(3,4)5/h8-17,19,28H,6-7,18,20H2,1-5H3/t28-/m0/s1
InChIKeyRRVJARYLXCUOCE-NDEPHWFRSA-N
MW517.62 g/mol
LogP6.99
Rot. Bonds11

About ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate (PubChem CID 68559204) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate
PubChem CID68559204
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Nameethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2ccc(-c3ccc(-c4cc(C(C)(C)C)on4)cc3)o2)cc1)OCC
InChIInChI=1S/C31H35NO6/c1-6-34-28(30(33)35-7-2)18-21-8-14-24(15-9-21)36-20-25-16-17-27(37-25)23-12-10-22(11-13-23)26-19-29(38-32-26)31(3,4)5/h8-17,19,28H,6-7,18,20H2,1-5H3/t28-/m0/s1
InChIKeyRRVJARYLXCUOCE-NDEPHWFRSA-N
XLogP6.99
TPSA83.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008803
ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
CID 121370835
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280334
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 9467409
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate (CID 68559204) is ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCc2ccc(-c3ccc(-c4cc(C(C)(C)C)on4)cc3)o2)cc1)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is RRVJARYLXCUOCE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35NO6/c1-6-34-28(30(33)35-7-2)18-21-8-14-24(15-9-21)36-20-25-16-17-27(37-25)23-12-10-22(11-13-23)26-19-29(38-32-26)31(3,4)5/h8-17,19,28H,6-7,18,20H2,1-5H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate?
ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 517.62 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 68559204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).