(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one

C11H9ClO — CID 820091

IUPAC(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one
SMILESCC1=C(c2ccccc2)[C@H](Cl)C1=O
InChIInChI=1S/C11H9ClO/c1-7-9(10(12)11(7)13)8-5-3-2-4-6-8/h2-6,10H,1H3/t10-/m0/s1
InChIKeyKCZORHJIKJSKPH-JTQLQIEISA-N
MW192.65 g/mol
LogP2.65
Rot. Bonds1

About (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one

(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one (PubChem CID 820091) has the molecular formula C11H9ClO and a molecular weight of 192.65 g/mol. Its IUPAC name is (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one
PubChem CID820091
Molecular FormulaC11H9ClO
Molecular Weight192.65 g/mol
Exact Mass192.03
IUPAC Name(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one
SMILESCC1=C(c2ccccc2)[C@H](Cl)C1=O
InChIInChI=1S/C11H9ClO/c1-7-9(10(12)11(7)13)8-5-3-2-4-6-8/h2-6,10H,1H3/t10-/m0/s1
InChIKeyKCZORHJIKJSKPH-JTQLQIEISA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-fluoro-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 138979307
4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969719
4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
2,4-dimethyl-3-phenylcyclopent-2-en-1-one
CID 14758486
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
(4S)-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 142808769
2,3-diphenyl-4,5-dipropylcyclopent-2-en-1-one
CID 71372881
(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 102142073
[3-(2,3-dimethylcycloprop-2-en-1-yl)-2,4,5-triphenylcyclopenta-1,4-dien-1-yl]benzene
CID 134888097
3-methyl-4-phenylcyclopent-3-en-1-one
CID 58657939
1,1'-biphenyl;2-chloro-3-methyloxirane
CID 174592188
2,3-diphenylcycloprop-2-ene-1-carbaldehyde
CID 12749987

Frequently Asked Questions

What is the IUPAC name of (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one?
The IUPAC name of (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one (CID 820091) is (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one.
What is the SMILES notation for (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one?
The canonical SMILES for (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one is CC1=C(c2ccccc2)[C@H](Cl)C1=O.
What is the InChIKey of (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one?
The InChIKey is KCZORHJIKJSKPH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9ClO/c1-7-9(10(12)11(7)13)8-5-3-2-4-6-8/h2-6,10H,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one?
(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one has a molecular weight of 192.65 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 820091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).