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

C18H21Cl2NO4 — CID 18333517

IUPAC3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
SMILESN#CC(CCCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO4/c19-14-6-5-13(10-15(14)20)18(12-21,11-16(22)23)7-3-9-25-17-4-1-2-8-24-17/h5-6,10,17H,1-4,7-9,11H2,(H,22,23)
InChIKeyOFAQVBHCKMTQBG-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.55
Rot. Bonds8

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

3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid (PubChem CID 18333517) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
PubChem CID18333517
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
SMILESN#CC(CCCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO4/c19-14-6-5-13(10-15(14)20)18(12-21,11-16(22)23)7-3-9-25-17-4-1-2-8-24-17/h5-6,10,17H,1-4,7-9,11H2,(H,22,23)
InChIKeyOFAQVBHCKMTQBG-UHFFFAOYSA-N
XLogP4.55
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.55
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 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid (CID 18333517) is 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid is N#CC(CCCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
The InChIKey is OFAQVBHCKMTQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c19-14-6-5-13(10-15(14)20)18(12-21,11-16(22)23)7-3-9-25-17-4-1-2-8-24-17/h5-6,10,17H,1-4,7-9,11H2,(H,22,23).
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
3-cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid has a molecular weight of 386.28 g/mol, XLogP of 4.55, 8 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)-6-(oxan-2-yloxy)hexanoic acid is sourced from PubChem (CID 18333517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).