ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate

C20H25Cl2NO4 — CID 10949707

IUPACethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2NO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-16(21)17(22)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3
InChIKeyPXQPUAUITXTMST-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.03
Rot. Bonds9

About ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate

ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate (PubChem CID 10949707) has the molecular formula C20H25Cl2NO4 and a molecular weight of 414.33 g/mol. Its IUPAC name is ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate
PubChem CID10949707
Molecular FormulaC20H25Cl2NO4
Molecular Weight414.33 g/mol
Exact Mass413.12
IUPAC Nameethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2NO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-16(21)17(22)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3
InChIKeyPXQPUAUITXTMST-UHFFFAOYSA-N
XLogP5.03
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
CID 68653815
Methyl 2-cyano-2-(3,4-dichlorophenyl)pent-4-enoate
CID 12178216
Propan-2-yl 2-cyano-2-(3,4-dichlorophenyl)pent-4-enoate
CID 12178217
Dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate
CID 10861253
(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid
CID 10958857
Ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate
CID 10978585
3-Cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 11667491
Benzenebutanoic acid, 3,4-dichloro-gamma-cyano-gamma-[3-[(tetrahydro-2h-pyran-2-yl)oxy]propyl]-, ethyl ester
CID 12017070
Ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate
CID 12834871
Ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate
CID 12835025
Ethyl 4-cyano-3-(3,4-dichlorophenyl)-2-phenylbutanoate
CID 13852661
2-(3,4-Dichlorophenyl)-5-(tetrahydropyran-2-yloxy)pentanenitrile
CID 15381168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate?
The IUPAC name of ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate (CID 10949707) is ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate?
The canonical SMILES for ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate is CCOC(=O)CCC(C#N)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate?
The InChIKey is PXQPUAUITXTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO4/c1-2-25-18(24)8-9-20(14-23,15-6-7-16(21)17(22)13-15)10-12-27-19-5-3-4-11-26-19/h6-7,13,19H,2-5,8-12H2,1H3.
What are the key properties of ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate?
ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate has a molecular weight of 414.33 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 10949707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).