3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one

C16H11NO3 — CID 54360408

IUPAC3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
SMILESO=C(C=Cc1ccccc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H11NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H
InChIKeyUMCHFGFHYRACIL-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.95
Rot. Bonds2

About 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one

3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one (PubChem CID 54360408) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
PubChem CID54360408
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
SMILESO=C(C=Cc1ccccc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H11NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H
InChIKeyUMCHFGFHYRACIL-UHFFFAOYSA-N
XLogP2.95
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one (CID 54360408) is 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one is O=C(C=Cc1ccccc1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one?
The InChIKey is UMCHFGFHYRACIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H.
What are the key properties of 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one?
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one has a molecular weight of 265.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 54360408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).