(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one

C13H16O4 — CID 125470187

IUPAC(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
SMILESCOc1cc(OC)c([C@@H]2CCC2=O)cc1OC
InChIInChI=1S/C13H16O4/c1-15-11-7-13(17-3)12(16-2)6-9(11)8-4-5-10(8)14/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyWULQRBTZFCNNDE-QMMMGPOBSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one

(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one (PubChem CID 125470187) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
PubChem CID125470187
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
SMILESCOc1cc(OC)c([C@@H]2CCC2=O)cc1OC
InChIInChI=1S/C13H16O4/c1-15-11-7-13(17-3)12(16-2)6-9(11)8-4-5-10(8)14/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyWULQRBTZFCNNDE-QMMMGPOBSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
2-(5-fluoro-2-methoxyphenyl)cycloheptan-1-one
CID 82781917
2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane
CID 20867435
4,5,12,13-tetramethoxytetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-8,16-dione
CID 137412659
methyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2867495
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
(7R)-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42587083
(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
CID 163190385
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
ethyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847674
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one?
The IUPAC name of (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one (CID 125470187) is (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one.
What is the SMILES notation for (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one?
The canonical SMILES for (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one is COc1cc(OC)c([C@@H]2CCC2=O)cc1OC.
What is the InChIKey of (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one?
The InChIKey is WULQRBTZFCNNDE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-11-7-13(17-3)12(16-2)6-9(11)8-4-5-10(8)14/h6-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one?
(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one is sourced from PubChem (CID 125470187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).