[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone

C31H21NO3 — CID 54508466

IUPAC[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1nc(C(=Cc2ccccc2)c2ccccc2)oc1C(=O)c1ccccc1
InChIInChI=1S/C31H21NO3/c33-28(24-17-9-3-10-18-24)27-30(29(34)25-19-11-4-12-20-25)35-31(32-27)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-21H
InChIKeyYHKHSIKJUYIJEE-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.73
Rot. Bonds7

About [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone

[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone (PubChem CID 54508466) has the molecular formula C31H21NO3 and a molecular weight of 455.51 g/mol. Its IUPAC name is [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone
PubChem CID54508466
Molecular FormulaC31H21NO3
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1nc(C(=Cc2ccccc2)c2ccccc2)oc1C(=O)c1ccccc1
InChIInChI=1S/C31H21NO3/c33-28(24-17-9-3-10-18-24)27-30(29(34)25-19-11-4-12-20-25)35-31(32-27)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-21H
InChIKeyYHKHSIKJUYIJEE-UHFFFAOYSA-N
XLogP6.73
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1,2-diphenylethenyl]-5-methyl-1,3-oxazole
CID 135014901
CID 172843956
CID 172843956
CID 173126547
CID 173126547
1-[2-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 11380988
1,2-diphenylethenylbenzene;furan
CID 175372951
2-(1,2-diphenylethenyl)benzaldehyde
CID 87999369
[4-(2,2-diphenylethenyl)phenyl]-(2-hydroxyphenyl)methanone
CID 67415935
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
1-chloro-2-[(E)-1,2-diphenylethenyl]benzene
CID 175564265
3-[(Z)-1,2-diphenylethenyl]-2,5-dimethylfuran
CID 12624786
1-[(Z)-1,2-diphenylethenyl]naphthalene
CID 11347319
1-(1,2-diphenylethenyl)-4-phenylbenzene
CID 54005685

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone (CID 54508466) is [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone is O=C(c1ccccc1)c1nc(C(=Cc2ccccc2)c2ccccc2)oc1C(=O)c1ccccc1.
What is the InChIKey of [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone?
The InChIKey is YHKHSIKJUYIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO3/c33-28(24-17-9-3-10-18-24)27-30(29(34)25-19-11-4-12-20-25)35-31(32-27)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-21H.
What are the key properties of [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone?
[5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone has a molecular weight of 455.51 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-(1,2-diphenylethenyl)-1,3-oxazol-4-yl]-phenylmethanone is sourced from PubChem (CID 54508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).