4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid

C19H23Cl2NO4 — CID 22376623

IUPAC4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
SMILESN#CC(CCCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c20-15-6-5-14(12-16(15)21)19(13-22,9-7-17(23)24)8-3-11-26-18-4-1-2-10-25-18/h5-6,12,18H,1-4,7-11H2,(H,23,24)
InChIKeyOSIYIZFVOZFZNA-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.94
Rot. Bonds9

About 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid

4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid (PubChem CID 22376623) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
PubChem CID22376623
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
SMILESN#CC(CCCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c20-15-6-5-14(12-16(15)21)19(13-22,9-7-17(23)24)8-3-11-26-18-4-1-2-10-25-18/h5-6,12,18H,1-4,7-11H2,(H,23,24)
InChIKeyOSIYIZFVOZFZNA-UHFFFAOYSA-N
XLogP4.94
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.94
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
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
2-(3,4-Dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
CID 15381169

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid (CID 22376623) is 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid is N#CC(CCCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The InChIKey is OSIYIZFVOZFZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c20-15-6-5-14(12-16(15)21)19(13-22,9-7-17(23)24)8-3-11-26-18-4-1-2-10-25-18/h5-6,12,18H,1-4,7-11H2,(H,23,24).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid has a molecular weight of 400.30 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 22376623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).