ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate

C20H24FNO4 — CID 155221481

IUPACethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)C1(O)CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C20H24FNO4/c1-2-26-19(24)17(12-23)20(25)8-5-13(6-9-20)15-7-10-22-18-4-3-14(21)11-16(15)18/h3-4,7,10-11,13,17,23,25H,2,5-6,8-9,12H2,1H3
InChIKeyGMUMBWHCCPGZGH-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate

ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate (PubChem CID 155221481) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
PubChem CID155221481
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Nameethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)C1(O)CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C20H24FNO4/c1-2-26-19(24)17(12-23)20(25)8-5-13(6-9-20)15-7-10-22-18-4-3-14(21)11-16(15)18/h3-4,7,10-11,13,17,23,25H,2,5-6,8-9,12H2,1H3
InChIKeyGMUMBWHCCPGZGH-UHFFFAOYSA-N
XLogP2.93
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate (CID 155221481) is ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate is CCOC(=O)C(CO)C1(O)CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate?
The InChIKey is GMUMBWHCCPGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-2-26-19(24)17(12-23)20(25)8-5-13(6-9-20)15-7-10-22-18-4-3-14(21)11-16(15)18/h3-4,7,10-11,13,17,23,25H,2,5-6,8-9,12H2,1H3.
What are the key properties of ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate?
ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate has a molecular weight of 361.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate is sourced from PubChem (CID 155221481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).