4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one

C12H10Cl2O — CID 134894289

IUPAC4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one
SMILESCCC1=C(c2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H10Cl2O/c1-2-9-10(11(15)12(9,13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyQMUJCBVWEOIJJW-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.61
Rot. Bonds2

About 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one

4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one (PubChem CID 134894289) has the molecular formula C12H10Cl2O and a molecular weight of 241.12 g/mol. Its IUPAC name is 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one
PubChem CID134894289
Molecular FormulaC12H10Cl2O
Molecular Weight241.12 g/mol
Exact Mass240.01
IUPAC Name4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one
SMILESCCC1=C(c2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H10Cl2O/c1-2-9-10(11(15)12(9,13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyQMUJCBVWEOIJJW-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.61
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

2,5-bis(4-ethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 13263066
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
3-chloro-4-phenyl-1-propylpyrrole-2,5-dione
CID 110583431
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
(2,4-diethyl-5-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 139667552
(5S)-5-ethyl-5-hydroxy-3-methyl-2-phenylcyclopent-2-en-1-one
CID 132501242
4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10061911
1,2-diethyl-3,4,5,6-tetraphenylbenzene
CID 58012801
5-(dimethylamino)-5-methyl-2,3-diphenylcyclopent-2-en-1-one
CID 44631650
1,1-dimethyl-4-phenyl-3-propylnaphthalen-2-one
CID 132604356

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one (CID 134894289) is 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one is CCC1=C(c2ccccc2)C(=O)C1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one?
The InChIKey is QMUJCBVWEOIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O/c1-2-9-10(11(15)12(9,13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one?
4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one has a molecular weight of 241.12 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 134894289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).