ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate

C14H15NO3 — CID 170796348

IUPACethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C14H15NO3/c1-3-17-14(16)6-4-5-11-7-8-12-13(9-11)18-10(2)15-12/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIBXJSPIEDOKYKR-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.10
Rot. Bonds4

About ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate

ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate (PubChem CID 170796348) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
PubChem CID170796348
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C14H15NO3/c1-3-17-14(16)6-4-5-11-7-8-12-13(9-11)18-10(2)15-12/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIBXJSPIEDOKYKR-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate?
The IUPAC name of ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate (CID 170796348) is ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate is CCOC(=O)CC=Cc1ccc2nc(C)oc2c1.
What is the InChIKey of ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate?
The InChIKey is IBXJSPIEDOKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-17-14(16)6-4-5-11-7-8-12-13(9-11)18-10(2)15-12/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate?
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate has a molecular weight of 245.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate is sourced from PubChem (CID 170796348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).