ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate

C14H15NO4 — CID 66895112

IUPACethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cccc2oc(C)nc12
InChIInChI=1S/C14H15NO4/c1-4-17-13(16)8-9(2)18-11-6-5-7-12-14(11)15-10(3)19-12/h5-8H,4H2,1-3H3
InChIKeyNLJCRJDUIBBREJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.98
Rot. Bonds4

About ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate

ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate (PubChem CID 66895112) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
PubChem CID66895112
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cccc2oc(C)nc12
InChIInChI=1S/C14H15NO4/c1-4-17-13(16)8-9(2)18-11-6-5-7-12-14(11)15-10(3)19-12/h5-8H,4H2,1-3H3
InChIKeyNLJCRJDUIBBREJ-UHFFFAOYSA-N
XLogP2.98
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate
CID 170599688
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
CID 66894425
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate
CID 119084074
(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate
CID 119087773
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate?
The IUPAC name of ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate (CID 66895112) is ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate.
What is the SMILES notation for ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate?
The canonical SMILES for ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate is CCOC(=O)C=C(C)Oc1cccc2oc(C)nc12.
What is the InChIKey of ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate?
The InChIKey is NLJCRJDUIBBREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-4-17-13(16)8-9(2)18-11-6-5-7-12-14(11)15-10(3)19-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate?
ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate is sourced from PubChem (CID 66895112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).