methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate

C20H19Cl2NO2 — CID 162514890

IUPACmethyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
SMILESCOC(=O)C(CCCCC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO2/c1-25-19(24)20(13-3-2-4-14-23,15-5-9-17(21)10-6-15)16-7-11-18(22)12-8-16/h5-12H,2-4,13H2,1H3
InChIKeyRSYLEIYJTLDWNS-UHFFFAOYSA-N
MW376.28 g/mol
LogP5.54
Rot. Bonds7

About methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate

methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate (PubChem CID 162514890) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate.

Molecular Properties

Compound Namemethyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
PubChem CID162514890
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Namemethyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
SMILESCOC(=O)C(CCCCC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO2/c1-25-19(24)20(13-3-2-4-14-23,15-5-9-17(21)10-6-15)16-7-11-18(22)12-8-16/h5-12H,2-4,13H2,1H3
InChIKeyRSYLEIYJTLDWNS-UHFFFAOYSA-N
XLogP5.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 2,2-bis(4-chlorophenyl)pentanoate;hydrochloride
CID 44537021
Methyl bis(p-chlorophenyl)acetate
CID 346996
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938
Bis(para-chlorophenyl)acetic acid
CID 4616189
Ethyl 3-(4-chlorophenyl)-2-cyano-2-methylpropanoate
CID 64886
Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
CID 64887
acetic acid, bis(p-chlorophenyl)-, sodium salt
CID 23684836
Methyl 2-cyano-2-(3,4-dichlorophenyl)acetate
CID 12178215
Dimethyl 2,2-bis(4-chlorobenzyl)malonate
CID 3569183
ethyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate
CID 11402151
(r)-3-(4-Chloro-phenyl)-3-cyano-propanoicacid methyl ester
CID 11543119
Methyl 2-(4-chlorophenyl)-2-cyanoacetate
CID 12993819

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate?
The IUPAC name of methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate (CID 162514890) is methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate.
What is the SMILES notation for methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate?
The canonical SMILES for methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate is COC(=O)C(CCCCC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate?
The InChIKey is RSYLEIYJTLDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c1-25-19(24)20(13-3-2-4-14-23,15-5-9-17(21)10-6-15)16-7-11-18(22)12-8-16/h5-12H,2-4,13H2,1H3.
What are the key properties of methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate?
methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate has a molecular weight of 376.28 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate is sourced from PubChem (CID 162514890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).