ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate

C32H31NO4 — CID 15550200

IUPACethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C32H31NO4/c1-2-35-29(34)22-36-27-18-11-12-23(21-27)20-26-17-9-10-19-28(26)32-33-30(24-13-5-3-6-14-24)31(37-32)25-15-7-4-8-16-25/h3-8,11-16,18-19,21,26H,2,9-10,17,20,22H2,1H3/t26-/m0/s1
InChIKeyRWGCRGCIOXFLTL-SANMLTNESA-N
MW493.60 g/mol
LogP7.38
Rot. Bonds9

About ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate

ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate (PubChem CID 15550200) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
PubChem CID15550200
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Nameethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C32H31NO4/c1-2-35-29(34)22-36-27-18-11-12-23(21-27)20-26-17-9-10-19-28(26)32-33-30(24-13-5-3-6-14-24)31(37-32)25-15-7-4-8-16-25/h3-8,11-16,18-19,21,26H,2,9-10,17,20,22H2,1H3/t26-/m0/s1
InChIKeyRWGCRGCIOXFLTL-SANMLTNESA-N
XLogP7.38
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenoxy]acetate
CID 19358476
[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate
CID 67746942
5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid
CID 21196533
ethyl 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopenten-1-yl]methyl]phenoxy]acetate
CID 54031249
3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid
CID 18459154
2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
CID 70249541
ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
CID 91408163
ethyl 2-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]acetate
CID 10002638
ethyl 2-[3-[(2,3-diphenyl-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl)methyl]phenoxy]acetate
CID 66665337
ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate
CID 20577364
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 10139047
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate (CID 15550200) is ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The InChIKey is RWGCRGCIOXFLTL-SANMLTNESA-N. The full InChI is InChI=1S/C32H31NO4/c1-2-35-29(34)22-36-27-18-11-12-23(21-27)20-26-17-9-10-19-28(26)32-33-30(24-13-5-3-6-14-24)31(37-32)25-15-7-4-8-16-25/h3-8,11-16,18-19,21,26H,2,9-10,17,20,22H2,1H3/t26-/m0/s1.
What are the key properties of ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate has a molecular weight of 493.60 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 15550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).