benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate

C21H19NO4 — CID 177459686

IUPACbenzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate
SMILESC/C(O)=C(/C(=O)OCc1ccccc1)c1oc(C)nc1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14(23)18(21(24)25-13-16-9-5-3-6-10-16)20-19(22-15(2)26-20)17-11-7-4-8-12-17/h3-12,23H,13H2,1-2H3/b18-14-
InChIKeyIHPANRNJTUVTID-JXAWBTAJSA-N
MW349.39 g/mol
LogP4.68
Rot. Bonds5

About benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate

benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate (PubChem CID 177459686) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate
PubChem CID177459686
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate
SMILESC/C(O)=C(/C(=O)OCc1ccccc1)c1oc(C)nc1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14(23)18(21(24)25-13-16-9-5-3-6-10-16)20-19(22-15(2)26-20)17-11-7-4-8-12-17/h3-12,23H,13H2,1-2H3/b18-14-
InChIKeyIHPANRNJTUVTID-JXAWBTAJSA-N
XLogP4.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate
CID 177400306
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946
4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid
CID 139721380
benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1,3-oxazole-4-carboxylate
CID 139763000
benzyl acetate
CID 8785
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
CID 174906307
CID 174906307
benzyl 2-methylprop-2-enoate;butane
CID 174907722

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate?
The IUPAC name of benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate (CID 177459686) is benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate.
What is the SMILES notation for benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate?
The canonical SMILES for benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate is C/C(O)=C(/C(=O)OCc1ccccc1)c1oc(C)nc1-c1ccccc1.
What is the InChIKey of benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate?
The InChIKey is IHPANRNJTUVTID-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14(23)18(21(24)25-13-16-9-5-3-6-10-16)20-19(22-15(2)26-20)17-11-7-4-8-12-17/h3-12,23H,13H2,1-2H3/b18-14-.
What are the key properties of benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate?
benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate is sourced from PubChem (CID 177459686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).