ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate

C17H16ClNO2 — CID 10662075

IUPACethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
SMILESCCOC(=O)C(/N=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16(14-6-4-3-5-7-14)19-12-13-8-10-15(18)11-9-13/h3-12,16H,2H2,1H3/b19-12+
InChIKeyAJBQHABUOPTKNV-XDHOZWIPSA-N
MW301.77 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate

ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate (PubChem CID 10662075) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
PubChem CID10662075
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Nameethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
SMILESCCOC(=O)C(/N=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16(14-6-4-3-5-7-14)19-12-13-8-10-15(18)11-9-13/h3-12,16H,2H2,1H3/b19-12+
InChIKeyAJBQHABUOPTKNV-XDHOZWIPSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 161404435
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
(2R)-2-[(4-chlorophenyl)methylideneamino]-2-phenylethanol
CID 11253959
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
(E)-1-(4-chlorophenyl)-N-[[(E)-(4-chlorophenyl)methylideneamino]-phenylmethyl]methanimine
CID 24721019
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
CID 54393496
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797
ethyl 2-amino-2-phenylacetate chloride
CID 3083657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate (CID 10662075) is ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate is CCOC(=O)C(/N=C/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate?
The InChIKey is AJBQHABUOPTKNV-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-2-21-17(20)16(14-6-4-3-5-7-14)19-12-13-8-10-15(18)11-9-13/h3-12,16H,2H2,1H3/b19-12+.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate?
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate has a molecular weight of 301.77 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate is sourced from PubChem (CID 10662075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).