trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione

C20H20O2 — CID 132536380

IUPACtrans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione
SMILESCc1ccc(C[C@@]2(C)C(=O)C[C@H](c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H20O2/c1-14-8-10-15(11-9-14)13-20(2)18(21)12-17(19(20)22)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1
InChIKeyAUZBBEHKYYLTSZ-XLIONFOSSA-N
MW292.38 g/mol
LogP3.87
Rot. Bonds3

About trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione

trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione (PubChem CID 132536380) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione
PubChem CID132536380
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Nametrans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione
SMILESCc1ccc(C[C@@]2(C)C(=O)C[C@H](c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H20O2/c1-14-8-10-15(11-9-14)13-20(2)18(21)12-17(19(20)22)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1
InChIKeyAUZBBEHKYYLTSZ-XLIONFOSSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione?
The IUPAC name of trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione (CID 132536380) is trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione.
What is the SMILES notation for trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione?
The canonical SMILES for trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione is Cc1ccc(C[C@@]2(C)C(=O)C[C@H](c3ccccc3)C2=O)cc1.
What is the InChIKey of trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione?
The InChIKey is AUZBBEHKYYLTSZ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H20O2/c1-14-8-10-15(11-9-14)13-20(2)18(21)12-17(19(20)22)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione?
trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione has a molecular weight of 292.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4R)-2-methyl-2-[(4-methylphenyl)methyl]-4-phenylcyclopentane-1,3-dione is sourced from PubChem (CID 132536380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).