(3R)-2-methylidene-1,3-diphenylbutan-1-one

C17H16O — CID 10014345

IUPAC(3R)-2-methylidene-1,3-diphenylbutan-1-one
SMILESC=C(C(=O)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C17H16O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-13H,2H2,1H3/t13-/m0/s1
InChIKeyDXVLCRNSGAQNJH-ZDUSSCGKSA-N
MW236.31 g/mol
LogP4.23
Rot. Bonds4

About (3R)-2-methylidene-1,3-diphenylbutan-1-one

(3R)-2-methylidene-1,3-diphenylbutan-1-one (PubChem CID 10014345) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is (3R)-2-methylidene-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(3R)-2-methylidene-1,3-diphenylbutan-1-one
PubChem CID10014345
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name(3R)-2-methylidene-1,3-diphenylbutan-1-one
SMILESC=C(C(=O)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C17H16O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-13H,2H2,1H3/t13-/m0/s1
InChIKeyDXVLCRNSGAQNJH-ZDUSSCGKSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
2-benzhydryl-1-phenylprop-2-en-1-one
CID 102189131
(3R)-3-phenylbut-1-en-2-ol
CID 89028601
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione
CID 146681027
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
3-fluorobut-3-en-2-ylbenzene
CID 54351405
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylidene-1,3-diphenylbutan-1-one?
The IUPAC name of (3R)-2-methylidene-1,3-diphenylbutan-1-one (CID 10014345) is (3R)-2-methylidene-1,3-diphenylbutan-1-one.
What is the SMILES notation for (3R)-2-methylidene-1,3-diphenylbutan-1-one?
The canonical SMILES for (3R)-2-methylidene-1,3-diphenylbutan-1-one is C=C(C(=O)c1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of (3R)-2-methylidene-1,3-diphenylbutan-1-one?
The InChIKey is DXVLCRNSGAQNJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-13H,2H2,1H3/t13-/m0/s1.
What are the key properties of (3R)-2-methylidene-1,3-diphenylbutan-1-one?
(3R)-2-methylidene-1,3-diphenylbutan-1-one has a molecular weight of 236.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylidene-1,3-diphenylbutan-1-one is sourced from PubChem (CID 10014345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).