2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate

C20H18F2N2O3 — CID 167816884

IUPAC2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate
SMILESN#Cc1cnc2ccccc2c1OCCOC(=O)C1CCC2(C1)CC2(F)F
InChIInChI=1S/C20H18F2N2O3/c21-20(22)12-19(20)6-5-13(9-19)18(25)27-8-7-26-17-14(10-23)11-24-16-4-2-1-3-15(16)17/h1-4,11,13H,5-9,12H2
InChIKeyQTWXJHWEVGHVPW-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.85
Rot. Bonds5

About 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate

2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate (PubChem CID 167816884) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Name2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate
PubChem CID167816884
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate
SMILESN#Cc1cnc2ccccc2c1OCCOC(=O)C1CCC2(C1)CC2(F)F
InChIInChI=1S/C20H18F2N2O3/c21-20(22)12-19(20)6-5-13(9-19)18(25)27-8-7-26-17-14(10-23)11-24-16-4-2-1-3-15(16)17/h1-4,11,13H,5-9,12H2
InChIKeyQTWXJHWEVGHVPW-UHFFFAOYSA-N
XLogP3.85
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate?
The IUPAC name of 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate (CID 167816884) is 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate?
The canonical SMILES for 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate is N#Cc1cnc2ccccc2c1OCCOC(=O)C1CCC2(C1)CC2(F)F.
What is the InChIKey of 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate?
The InChIKey is QTWXJHWEVGHVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c21-20(22)12-19(20)6-5-13(9-19)18(25)27-8-7-26-17-14(10-23)11-24-16-4-2-1-3-15(16)17/h1-4,11,13H,5-9,12H2.
What are the key properties of 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate?
2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 167816884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).