ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate

C21H27Cl2NO4 — CID 12017070

IUPACethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate
SMILESCCOC(=O)CCC(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO4/c1-2-26-19(25)9-11-21(15-24,16-7-8-17(22)18(23)14-16)10-5-13-28-20-6-3-4-12-27-20/h7-8,14,20H,2-6,9-13H2,1H3
InChIKeyMQNYCPKABRNGNZ-UHFFFAOYSA-N
MW428.36 g/mol
LogP5.42
Rot. Bonds10

About ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate

ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate (PubChem CID 12017070) has the molecular formula C21H27Cl2NO4 and a molecular weight of 428.36 g/mol. Its IUPAC name is ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate
PubChem CID12017070
Molecular FormulaC21H27Cl2NO4
Molecular Weight428.36 g/mol
Exact Mass427.13
IUPAC Nameethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate
SMILESCCOC(=O)CCC(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO4/c1-2-26-19(25)9-11-21(15-24,16-7-8-17(22)18(23)14-16)10-5-13-28-20-6-3-4-12-27-20/h7-8,14,20H,2-6,9-13H2,1H3
InChIKeyMQNYCPKABRNGNZ-UHFFFAOYSA-N
XLogP5.42
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
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
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)-7-(oxan-2-yloxy)heptanoate?
The IUPAC name of ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate (CID 12017070) is ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate.
What is the SMILES notation for ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate?
The canonical SMILES for ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate is CCOC(=O)CCC(C#N)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate?
The InChIKey is MQNYCPKABRNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO4/c1-2-26-19(25)9-11-21(15-24,16-7-8-17(22)18(23)14-16)10-5-13-28-20-6-3-4-12-27-20/h7-8,14,20H,2-6,9-13H2,1H3.
What are the key properties of ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate?
ethyl 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoate has a molecular weight of 428.36 g/mol, XLogP of 5.42, 10 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)-7-(oxan-2-yloxy)heptanoate is sourced from PubChem (CID 12017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).