methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate

C18H18FNO2 — CID 138664999

IUPACmethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H18FNO2/c1-22-18(21)10-12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)11-16(15)17/h6-11,13H,2-5H2,1H3/b12-10-
InChIKeyDWPWWDIYBBBQBH-BENRWUELSA-N
MW299.35 g/mol
LogP4.13
Rot. Bonds2

About methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate

methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate (PubChem CID 138664999) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
PubChem CID138664999
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H18FNO2/c1-22-18(21)10-12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)11-16(15)17/h6-11,13H,2-5H2,1H3/b12-10-
InChIKeyDWPWWDIYBBBQBH-BENRWUELSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
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
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
ethane;2-fluoro-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]acetic acid
CID 142561439
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]cyclopropanecarboxamide
CID 142556941
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 121318207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate (CID 138664999) is methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate is COC(=O)C=C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate?
The InChIKey is DWPWWDIYBBBQBH-BENRWUELSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-22-18(21)10-12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)11-16(15)17/h6-11,13H,2-5H2,1H3/b12-10-.
What are the key properties of methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate?
methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate has a molecular weight of 299.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate is sourced from PubChem (CID 138664999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).