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

C20H25Cl2NO4 — CID 18333375

IUPAC3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid
SMILESCCC(C(=O)O)C(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2NO4/c1-2-15(19(24)25)20(13-23,14-7-8-16(21)17(22)12-14)9-5-11-27-18-6-3-4-10-26-18/h7-8,12,15,18H,2-6,9-11H2,1H3,(H,24,25)
InChIKeyXMGMZLYYTFBUJA-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.19
Rot. Bonds9

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

3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid (PubChem CID 18333375) has the molecular formula C20H25Cl2NO4 and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid
PubChem CID18333375
Molecular FormulaC20H25Cl2NO4
Molecular Weight414.33 g/mol
Exact Mass413.12
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid
SMILESCCC(C(=O)O)C(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2NO4/c1-2-15(19(24)25)20(13-23,14-7-8-16(21)17(22)12-14)9-5-11-27-18-6-3-4-10-26-18/h7-8,12,15,18H,2-6,9-11H2,1H3,(H,24,25)
InChIKeyXMGMZLYYTFBUJA-UHFFFAOYSA-N
XLogP5.19
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
CID 68653815
Dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate
CID 10861253
4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic Acid
CID 10946444
Ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoate
CID 10949707
(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
4-Cyano-4-(3,4-dichlorophenyl)heptanedioic acid
CID 11782462
Benzenebutanoic acid, 3,4-dichloro-gamma-cyano-gamma-[3-[(tetrahydro-2h-pyran-2-yl)oxy]propyl]-, ethyl ester
CID 12017070
Ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate
CID 12835025
2-(3,4-Dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile
CID 15381165
2-(3,4-Dichlorophenyl)-5-(tetrahydropyran-2-yloxy)pentanenitrile
CID 15381168

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid (CID 18333375) is 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid is CCC(C(=O)O)C(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid?
The InChIKey is XMGMZLYYTFBUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO4/c1-2-15(19(24)25)20(13-23,14-7-8-16(21)17(22)12-14)9-5-11-27-18-6-3-4-10-26-18/h7-8,12,15,18H,2-6,9-11H2,1H3,(H,24,25).
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid?
3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid has a molecular weight of 414.33 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid is sourced from PubChem (CID 18333375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).