methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate

C20H19NO5 — CID 23147127

IUPACmethyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCCc1c(O)cc(O)c(-c2ccccc2)c1Cc1ocnc1C(=O)OC
InChIInChI=1S/C20H19NO5/c1-3-13-14(9-17-19(20(24)25-2)21-11-26-17)18(16(23)10-15(13)22)12-7-5-4-6-8-12/h4-8,10-11,22-23H,3,9H2,1-2H3
InChIKeyMODXDOMSASNTPY-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.69
Rot. Bonds5

About methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate

methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate (PubChem CID 23147127) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate
PubChem CID23147127
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCCc1c(O)cc(O)c(-c2ccccc2)c1Cc1ocnc1C(=O)OC
InChIInChI=1S/C20H19NO5/c1-3-13-14(9-17-19(20(24)25-2)21-11-26-17)18(16(23)10-15(13)22)12-7-5-4-6-8-12/h4-8,10-11,22-23H,3,9H2,1-2H3
InChIKeyMODXDOMSASNTPY-UHFFFAOYSA-N
XLogP3.69
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate (CID 23147127) is methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate is CCc1c(O)cc(O)c(-c2ccccc2)c1Cc1ocnc1C(=O)OC.
What is the InChIKey of methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is MODXDOMSASNTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-13-14(9-17-19(20(24)25-2)21-11-26-17)18(16(23)10-15(13)22)12-7-5-4-6-8-12/h4-8,10-11,22-23H,3,9H2,1-2H3.
What are the key properties of methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate?
methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-ethyl-3,5-dihydroxy-6-phenylphenyl)methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23147127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).