ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate

C21H23FN2O2 — CID 142471221

IUPACethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
SMILESCCOC(=O)C(CC#N)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H23FN2O2/c1-2-26-21(25)18(9-11-23)15-5-3-14(4-6-15)17-10-12-24-20-8-7-16(22)13-19(17)20/h7-8,10,12-15,18H,2-6,9H2,1H3
InChIKeyMTKHROBJUGYZHK-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.74
Rot. Bonds5

About ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate

ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate (PubChem CID 142471221) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
PubChem CID142471221
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Nameethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
SMILESCCOC(=O)C(CC#N)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H23FN2O2/c1-2-26-21(25)18(9-11-23)15-5-3-14(4-6-15)17-10-12-24-20-8-7-16(22)13-19(17)20/h7-8,10,12-15,18H,2-6,9H2,1H3
InChIKeyMTKHROBJUGYZHK-UHFFFAOYSA-N
XLogP4.74
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate with MolForge

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Related Compounds

ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
CID 155221481
ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 134203331
ethane;2-fluoro-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]acetic acid
CID 142561439
ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 145448638
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]acetamide
CID 138549886
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-amine
CID 168891034
4-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]benzohydrazide
CID 162465060
(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
CID 146788588
(2R)-N-(2-ethoxyphenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121333278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate?
The IUPAC name of ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate (CID 142471221) is ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate is CCOC(=O)C(CC#N)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate?
The InChIKey is MTKHROBJUGYZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-2-26-21(25)18(9-11-23)15-5-3-14(4-6-15)17-10-12-24-20-8-7-16(22)13-19(17)20/h7-8,10,12-15,18H,2-6,9H2,1H3.
What are the key properties of ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate?
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate has a molecular weight of 354.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate is sourced from PubChem (CID 142471221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).