(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione

C20H18O3 — CID 134952495

IUPAC(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione
SMILESCOc1ccc(C2=CC(=O)[C@](C)(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(13-14-6-4-3-5-7-14)18(21)12-17(19(20)22)15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/t20-/m0/s1
InChIKeyZGRGUSPPPPBRSR-FQEVSTJZSA-N
MW306.36 g/mol
LogP3.48
Rot. Bonds4

About (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione

(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione (PubChem CID 134952495) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione
PubChem CID134952495
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione
SMILESCOc1ccc(C2=CC(=O)[C@](C)(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(13-14-6-4-3-5-7-14)18(21)12-17(19(20)22)15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/t20-/m0/s1
InChIKeyZGRGUSPPPPBRSR-FQEVSTJZSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-benzyl-4-(4-methoxyphenyl)-5-methylcyclopenta-1,3-dien-1-yl]-4-methoxybenzene
CID 101114423
2-[(4-methoxyphenyl)methyl]-2-phenylindene-1,3-dione
CID 56689373
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
4-(4-methoxyphenyl)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354781
6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
N-benzyl-1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 147734496
3,4-bis(4-methoxyphenyl)-1-phenylmethoxypyrrole-2,5-dione
CID 141397576
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134954025
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione?
The IUPAC name of (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione (CID 134952495) is (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione?
The canonical SMILES for (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione is COc1ccc(C2=CC(=O)[C@](C)(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione?
The InChIKey is ZGRGUSPPPPBRSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18O3/c1-20(13-14-6-4-3-5-7-14)18(21)12-17(19(20)22)15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione?
(2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione has a molecular weight of 306.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(4-methoxyphenyl)-2-methylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 134952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).