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

C23H30FNO4 — CID 146470824

IUPACethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate
SMILESCCOC(=O)CC(OCCOC)C1CCC[C@H](c2ccnc3ccc(F)cc23)C1
InChIInChI=1S/C23H30FNO4/c1-3-28-23(26)15-22(29-12-11-27-2)17-6-4-5-16(13-17)19-9-10-25-21-8-7-18(24)14-20(19)21/h7-10,14,16-17,22H,3-6,11-13,15H2,1-2H3/t16-,17?,22?/m0/s1
InChIKeyBIHKCBZNZPDFJN-YPHUNTSASA-N
MW403.49 g/mol
LogP4.63
Rot. Bonds9

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

ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate (PubChem CID 146470824) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate
PubChem CID146470824
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Nameethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate
SMILESCCOC(=O)CC(OCCOC)C1CCC[C@H](c2ccnc3ccc(F)cc23)C1
InChIInChI=1S/C23H30FNO4/c1-3-28-23(26)15-22(29-12-11-27-2)17-6-4-5-16(13-17)19-9-10-25-21-8-7-18(24)14-20(19)21/h7-10,14,16-17,22H,3-6,11-13,15H2,1-2H3/t16-,17?,22?/m0/s1
InChIKeyBIHKCBZNZPDFJN-YPHUNTSASA-N
XLogP4.63
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)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
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
CID 142471221
ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
CID 155087986
ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
CID 155221481
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-amine
CID 168891034
(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
CID 146788588
methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
CID 138664999
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025
4-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]benzohydrazide
CID 162465060
N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 138633852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate?
The IUPAC name of ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate (CID 146470824) is ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate.
What is the SMILES notation for ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate?
The canonical SMILES for ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate is CCOC(=O)CC(OCCOC)C1CCC[C@H](c2ccnc3ccc(F)cc23)C1.
What is the InChIKey of ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate?
The InChIKey is BIHKCBZNZPDFJN-YPHUNTSASA-N. The full InChI is InChI=1S/C23H30FNO4/c1-3-28-23(26)15-22(29-12-11-27-2)17-6-4-5-16(13-17)19-9-10-25-21-8-7-18(24)14-20(19)21/h7-10,14,16-17,22H,3-6,11-13,15H2,1-2H3/t16-,17?,22?/m0/s1.
What are the key properties of ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate?
ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate has a molecular weight of 403.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 146470824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).