ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate

C20H20ClNO2 — CID 70883953

IUPACethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
SMILESCCOC(=O)C(Cl)=C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H20ClNO2/c1-2-24-20(23)18(21)17-13-22(14-17)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3
InChIKeyJSKFYOQCCJXMMO-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.15
Rot. Bonds5

About ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate

ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate (PubChem CID 70883953) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
PubChem CID70883953
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
SMILESCCOC(=O)C(Cl)=C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H20ClNO2/c1-2-24-20(23)18(21)17-13-22(14-17)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3
InChIKeyJSKFYOQCCJXMMO-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate?
The IUPAC name of ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate (CID 70883953) is ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate.
What is the SMILES notation for ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate?
The canonical SMILES for ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate is CCOC(=O)C(Cl)=C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate?
The InChIKey is JSKFYOQCCJXMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-24-20(23)18(21)17-13-22(14-17)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate?
ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate has a molecular weight of 341.84 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate is sourced from PubChem (CID 70883953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).