methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate

C19H14Cl3NO3 — CID 134919381

IUPACmethyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate
SMILESCOC(=O)C1(C(Cl)=C(Cl)Cl)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C19H14Cl3NO3/c1-26-18(25)19(14(20)16(21)22)15(12-8-4-2-5-9-12)23(17(19)24)13-10-6-3-7-11-13/h2-11,15H,1H3
InChIKeyWWEFAZRYRNRIIG-UHFFFAOYSA-N
MW410.68 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate

methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate (PubChem CID 134919381) has the molecular formula C19H14Cl3NO3 and a molecular weight of 410.68 g/mol. Its IUPAC name is methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate
PubChem CID134919381
Molecular FormulaC19H14Cl3NO3
Molecular Weight410.68 g/mol
Exact Mass409.00
IUPAC Namemethyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate
SMILESCOC(=O)C1(C(Cl)=C(Cl)Cl)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C19H14Cl3NO3/c1-26-18(25)19(14(20)16(21)22)15(12-8-4-2-5-9-12)23(17(19)24)13-10-6-3-7-11-13/h2-11,15H,1H3
InChIKeyWWEFAZRYRNRIIG-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.68
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 602670
methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 57225843
(3R,4S)-3-hydroxy-1,4-diphenyl-3-propan-2-ylazetidin-2-one
CID 15419094
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
N-[(3R,4R)-2-oxo-1,4-diphenyl-3-propan-2-ylazetidin-3-yl]benzamide
CID 11003531
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
CID 714178

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate?
The IUPAC name of methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate (CID 134919381) is methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate is COC(=O)C1(C(Cl)=C(Cl)Cl)C(=O)N(c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate?
The InChIKey is WWEFAZRYRNRIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO3/c1-26-18(25)19(14(20)16(21)22)15(12-8-4-2-5-9-12)23(17(19)24)13-10-6-3-7-11-13/h2-11,15H,1H3.
What are the key properties of methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate?
methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate has a molecular weight of 410.68 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,4-diphenyl-3-(1,2,2-trichloroethenyl)azetidine-3-carboxylate is sourced from PubChem (CID 134919381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).