ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

C45H54N2O10 — CID 162128873

IUPACethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESC.C.C.CCOC(=O)CC(c1ccc(O)cc1)c1ccon1.COc1ccc(COC(=O)CC(c2ccc(OCc3ccc(OC)cc3)cc2)c2ccon2)cc1
InChIInChI=1S/C28H27NO6.C14H15NO4.3CH4/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-2-18-14(17)9-12(13-7-8-19-15-13)10-3-5-11(16)6-4-10;;;/h3-16,26H,17-19H2,1-2H3;3-8,12,16H,2,9H2,1H3;3*1H4
InChIKeyZIKBYCDWCGMWMS-UHFFFAOYSA-N
MW782.93 g/mol
LogP9.91
Rot. Bonds16

About ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (PubChem CID 162128873) has the molecular formula C45H54N2O10 and a molecular weight of 782.93 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
PubChem CID162128873
Molecular FormulaC45H54N2O10
Molecular Weight782.93 g/mol
Exact Mass782.38
IUPAC Nameethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESC.C.C.CCOC(=O)CC(c1ccc(O)cc1)c1ccon1.COc1ccc(COC(=O)CC(c2ccc(OCc3ccc(OC)cc3)cc2)c2ccon2)cc1
InChIInChI=1S/C28H27NO6.C14H15NO4.3CH4/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-2-18-14(17)9-12(13-7-8-19-15-13)10-3-5-11(16)6-4-10;;;/h3-16,26H,17-19H2,1-2H3;3-8,12,16H,2,9H2,1H3;3*1H4
InChIKeyZIKBYCDWCGMWMS-UHFFFAOYSA-N
XLogP9.91
TPSA152.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate with MolForge

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Related Compounds

3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
CID 158363316
CID 158363316
(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59300688
4-benzyl-3-[3-(1,2-oxazol-3-yl)-3-(4-phenylmethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 67330947
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 59300678
ethyl acetate;4-methoxyphenol;1-methoxy-4-phenylmethoxybenzene;molecular iodine;4-phenylmethoxyphenol;hydroiodide
CID 158855139
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 59300676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (CID 162128873) is ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is C.C.C.CCOC(=O)CC(c1ccc(O)cc1)c1ccon1.COc1ccc(COC(=O)CC(c2ccc(OCc3ccc(OC)cc3)cc2)c2ccon2)cc1.
What is the InChIKey of ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The InChIKey is ZIKBYCDWCGMWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6.C14H15NO4.3CH4/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-2-18-14(17)9-12(13-7-8-19-15-13)10-3-5-11(16)6-4-10;;;/h3-16,26H,17-19H2,1-2H3;3-8,12,16H,2,9H2,1H3;3*1H4.
What are the key properties of ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate has a molecular weight of 782.93 g/mol, XLogP of 9.91, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 162128873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).