3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

C21H20N2O4 — CID 24744902

IUPAC3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCOCC1
InChIInChI=1S/C21H20N2O4/c24-19(9-6-16-4-2-1-3-5-16)17-7-8-18-20(14-17)27-21(25)23(18)15-22-10-12-26-13-11-22/h1-9,14H,10-13,15H2/b9-6+
InChIKeyAZCCVSYVUHAOTJ-RMKNXTFCSA-N
MW364.40 g/mol
LogP2.78
Rot. Bonds5

About 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (PubChem CID 24744902) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
PubChem CID24744902
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCOCC1
InChIInChI=1S/C21H20N2O4/c24-19(9-6-16-4-2-1-3-5-16)17-7-8-18-20(14-17)27-21(25)23(18)15-22-10-12-26-13-11-22/h1-9,14H,10-13,15H2/b9-6+
InChIKeyAZCCVSYVUHAOTJ-RMKNXTFCSA-N
XLogP2.78
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (CID 24744902) is 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is AZCCVSYVUHAOTJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19(9-6-16-4-2-1-3-5-16)17-7-8-18-20(14-17)27-21(25)23(18)15-22-10-12-26-13-11-22/h1-9,14H,10-13,15H2/b9-6+.
What are the key properties of 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 364.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24744902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).