cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one

C25H28O3 — CID 101164261

IUPACcis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one
SMILESCc1ccc(C(=O)CC[C@@H]2CC[C@H](CCC(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H28O3/c1-17-3-7-19(8-4-17)23(26)15-13-21-11-12-22(25(21)28)14-16-24(27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22+
InChIKeyMONYIHCLXXAODK-SZPZYZBQSA-N
MW376.50 g/mol
LogP5.52
Rot. Bonds8

About cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one

cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one (PubChem CID 101164261) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one
PubChem CID101164261
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Namecis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one
SMILESCc1ccc(C(=O)CC[C@@H]2CC[C@H](CCC(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H28O3/c1-17-3-7-19(8-4-17)23(26)15-13-21-11-12-22(25(21)28)14-16-24(27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22+
InChIKeyMONYIHCLXXAODK-SZPZYZBQSA-N
XLogP5.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis[3-(4-methoxyphenyl)-3-oxopropyl]cyclopentan-1-one
CID 24807933
4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
1-(4-methylphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563575
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
3-[cyclopropylmethyl(ethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 63956514
3-[cycloheptyl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 62612486
1-(4-methylphenyl)-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612163
N'-[4-(4-methylphenyl)-4-oxobutanoyl]cyclopropanecarbohydrazide
CID 51166015
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
2-[cyclopropyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795012
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one?
The IUPAC name of cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one (CID 101164261) is cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one?
The canonical SMILES for cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one is Cc1ccc(C(=O)CC[C@@H]2CC[C@H](CCC(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one?
The InChIKey is MONYIHCLXXAODK-SZPZYZBQSA-N. The full InChI is InChI=1S/C25H28O3/c1-17-3-7-19(8-4-17)23(26)15-13-21-11-12-22(25(21)28)14-16-24(27)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22+.
What are the key properties of cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one?
cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one has a molecular weight of 376.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2,5-bis[3-(4-methylphenyl)-3-oxopropyl]cyclopentan-1-one is sourced from PubChem (CID 101164261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).