3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one

C18H16O2 — CID 54184037

IUPAC3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(CC2CO2)cc1)c1ccccc1
InChIInChI=1S/C18H16O2/c19-18(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-17-13-20-17/h1-11,17H,12-13H2
InChIKeyPDVXDBJOCBVCLV-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.52
Rot. Bonds5

About 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one

3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 54184037) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
PubChem CID54184037
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(CC2CO2)cc1)c1ccccc1
InChIInChI=1S/C18H16O2/c19-18(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-17-13-20-17/h1-11,17H,12-13H2
InChIKeyPDVXDBJOCBVCLV-UHFFFAOYSA-N
XLogP3.52
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
CID 92909334

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one (CID 54184037) is 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one is O=C(C=Cc1ccc(CC2CO2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is PDVXDBJOCBVCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-18(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-17-13-20-17/h1-11,17H,12-13H2.
What are the key properties of 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one?
3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 54184037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).