ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate

C20H19NO4 — CID 177400306

IUPACethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)c1oc(C)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C20H19NO4/c1-4-24-20(23)17(12(2)22)19-18(21-13(3)25-19)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,22H,4H2,1-3H3/b17-12+
InChIKeyYLWZYWKNVPZMAB-SFQUDFHCSA-N
MW337.38 g/mol
LogP4.66
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate

ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate (PubChem CID 177400306) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate
PubChem CID177400306
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)c1oc(C)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C20H19NO4/c1-4-24-20(23)17(12(2)22)19-18(21-13(3)25-19)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,22H,4H2,1-3H3/b17-12+
InChIKeyYLWZYWKNVPZMAB-SFQUDFHCSA-N
XLogP4.66
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.66
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

benzyl (Z)-3-hydroxy-2-(2-methyl-4-phenyl-1,3-oxazol-5-yl)but-2-enoate
CID 177459686
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
4-methyl-3-naphthalen-2-yl-1,2-oxazole-5-carboxylic acid
CID 82362316
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate (CID 177400306) is ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate is CCOC(=O)/C(=C(\C)O)c1oc(C)nc1-c1ccc2ccccc2c1.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate?
The InChIKey is YLWZYWKNVPZMAB-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-24-20(23)17(12(2)22)19-18(21-13(3)25-19)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,22H,4H2,1-3H3/b17-12+.
What are the key properties of ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate?
ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(2-methyl-4-naphthalen-2-yl-1,3-oxazol-5-yl)but-2-enoate is sourced from PubChem (CID 177400306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).