methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate

C22H21NO4 — CID 122373661

IUPACmethyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@](O)(/C=C/c1ccccc1)Cc1cnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C22H21NO4/c1-16-8-10-18(11-9-16)20-23-15-19(27-20)14-22(25,21(24)26-2)13-12-17-6-4-3-5-7-17/h3-13,15,25H,14H2,1-2H3/b13-12+/t22-/m0/s1
InChIKeyXWYRDEKQRVCWGY-GNNUASRNSA-N
MW363.41 g/mol
LogP3.81
Rot. Bonds6

About methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate

methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate (PubChem CID 122373661) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
PubChem CID122373661
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@](O)(/C=C/c1ccccc1)Cc1cnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C22H21NO4/c1-16-8-10-18(11-9-16)20-23-15-19(27-20)14-22(25,21(24)26-2)13-12-17-6-4-3-5-7-17/h3-13,15,25H,14H2,1-2H3/b13-12+/t22-/m0/s1
InChIKeyXWYRDEKQRVCWGY-GNNUASRNSA-N
XLogP3.81
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate with MolForge

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Related Compounds

methyl (E,2R)-2-hydroxy-2-[[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
CID 122373659
methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate
CID 138983945
2-[2-(4-methylphenyl)-1,3-oxazol-5-yl]acetic acid
CID 82471717
methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate
CID 177496324
(2R)-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]-4-trimethylsilylbut-3-yne-1,2-diol
CID 122373666
1-[2-(4-methylphenyl)-1,3-oxazol-5-yl]propan-2-ol
CID 115087326
5-(4-methylphenyl)-2-phenyl-1,3-oxazole
CID 3946772
benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
CID 122395661
4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
CID 53355545
2-(4-methylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3170416
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 16588525
1-methyl-4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]oxybenzene
CID 54576385

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate?
The IUPAC name of methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate (CID 122373661) is methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate is COC(=O)[C@](O)(/C=C/c1ccccc1)Cc1cnc(-c2ccc(C)cc2)o1.
What is the InChIKey of methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate?
The InChIKey is XWYRDEKQRVCWGY-GNNUASRNSA-N. The full InChI is InChI=1S/C22H21NO4/c1-16-8-10-18(11-9-16)20-23-15-19(27-20)14-22(25,21(24)26-2)13-12-17-6-4-3-5-7-17/h3-13,15,25H,14H2,1-2H3/b13-12+/t22-/m0/s1.
What are the key properties of methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate?
methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate has a molecular weight of 363.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate is sourced from PubChem (CID 122373661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).