2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one

C14H17ClO5 — CID 12600053

IUPAC2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one
SMILESCOC1(OC)C(=O)C(Cl)(c2ccccc2)C1(OC)OC
InChIInChI=1S/C14H17ClO5/c1-17-13(18-2)11(16)12(15,14(13,19-3)20-4)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyWWLSWHLHTVCECS-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.68
Rot. Bonds5

About 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one

2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one (PubChem CID 12600053) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one
PubChem CID12600053
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one
SMILESCOC1(OC)C(=O)C(Cl)(c2ccccc2)C1(OC)OC
InChIInChI=1S/C14H17ClO5/c1-17-13(18-2)11(16)12(15,14(13,19-3)20-4)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyWWLSWHLHTVCECS-UHFFFAOYSA-N
XLogP1.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-4-phenylcyclohexan-1-one
CID 22492992
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
(7S,8R)-7,8-dimethoxy-7,8-diphenylbicyclo[4.2.0]octa-1,3,5-triene
CID 10591514
2,2-dichloro-4,4-dimethyl-3-phenyl-3-trimethylsilyloxycyclobutan-1-one
CID 12506577
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
[(1S)-1,2,2-trichlorocyclopropyl]benzene
CID 95239829
4-methoxy-3-methyl-4-phenylcyclohexa-2,5-dien-1-one
CID 15732556
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one
CID 102239340
(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98467723
4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
CID 134875005
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CID 135004291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one?
The IUPAC name of 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one (CID 12600053) is 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one.
What is the SMILES notation for 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one?
The canonical SMILES for 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one is COC1(OC)C(=O)C(Cl)(c2ccccc2)C1(OC)OC.
What is the InChIKey of 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one?
The InChIKey is WWLSWHLHTVCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-17-13(18-2)11(16)12(15,14(13,19-3)20-4)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one?
2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one has a molecular weight of 300.74 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one is sourced from PubChem (CID 12600053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).