5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid

C19H23Cl2NO4 — CID 22376646

IUPAC5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
SMILESN#CC(CCCC(=O)O)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c20-15-7-6-14(12-16(15)21)19(13-22,8-3-4-17(23)24)9-11-26-18-5-1-2-10-25-18/h6-7,12,18H,1-5,8-11H2,(H,23,24)
InChIKeyYANGKGPMJYNKPE-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.94
Rot. Bonds9

About 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid

5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid (PubChem CID 22376646) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
PubChem CID22376646
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
SMILESN#CC(CCCC(=O)O)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c20-15-7-6-14(12-16(15)21)19(13-22,8-3-4-17(23)24)9-11-26-18-5-1-2-10-25-18/h6-7,12,18H,1-5,8-11H2,(H,23,24)
InChIKeyYANGKGPMJYNKPE-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

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Related Compounds

3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
CID 22376634
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
5-[3-(oxan-2-yloxy)propoxy]-5-oxopentanoic acid
CID 175881612
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
CID 2794924
(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one
CID 102273295
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536

Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid (CID 22376646) is 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid is N#CC(CCCC(=O)O)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
The InChIKey is YANGKGPMJYNKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c20-15-7-6-14(12-16(15)21)19(13-22,8-3-4-17(23)24)9-11-26-18-5-1-2-10-25-18/h6-7,12,18H,1-5,8-11H2,(H,23,24).
What are the key properties of 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid?
5-cyano-5-(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 5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 22376646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).