3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate

C17H18Cl2NO4- — CID 22376634

IUPAC3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
SMILESN#CC(CCOC1CCCCO1)(CC(=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22)/p-1
InChIKeyNMMKFHWQPRGEDN-UHFFFAOYSA-M
MW371.24 g/mol
LogP2.83
Rot. Bonds7

About 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate

3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate (PubChem CID 22376634) has the molecular formula C17H18Cl2NO4- and a molecular weight of 371.24 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
PubChem CID22376634
Molecular FormulaC17H18Cl2NO4-
Molecular Weight371.24 g/mol
Exact Mass370.06
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
SMILESN#CC(CCOC1CCCCO1)(CC(=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22)/p-1
InChIKeyNMMKFHWQPRGEDN-UHFFFAOYSA-M
XLogP2.83
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376646
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
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
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]piperazin-2-one
CID 139771268
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate (CID 22376634) is 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate is N#CC(CCOC1CCCCO1)(CC(=O)[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate?
The InChIKey is NMMKFHWQPRGEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22)/p-1.
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate?
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate has a molecular weight of 371.24 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate is sourced from PubChem (CID 22376634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).