ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one

C55H66BBrN2O11 — CID 158579425

IUPACethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
SMILESCC.CC1(C)OB(CCC2COC(=O)O2)OC1(C)C.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(Br)c1.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(CCC(O)CO)c1
InChIInChI=1S/C23H25NO4.C19H16BrNO2.C11H19BO5.C2H6/c1-2-28-22(27)13-18-14-24-21-9-4-3-8-20(21)23(18)17-7-5-6-16(12-17)10-11-19(26)15-25;1-2-23-18(22)11-14-12-21-17-9-4-3-8-16(17)19(14)13-6-5-7-15(20)10-13;1-10(2)11(3,4)17-12(16-10)6-5-8-7-14-9(13)15-8;1-2/h3-9,12,14,19,25-26H,2,10-11,13,15H2,1H3;3-10,12H,2,11H2,1H3;8H,5-7H2,1-4H3;1-2H3
InChIKeyHTBIZTGBOZENLO-UHFFFAOYSA-N
MW1021.85 g/mol
LogP11.09
Rot. Bonds15

About ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one

ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one (PubChem CID 158579425) has the molecular formula C55H66BBrN2O11 and a molecular weight of 1021.85 g/mol. Its IUPAC name is ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Nameethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
PubChem CID158579425
Molecular FormulaC55H66BBrN2O11
Molecular Weight1021.85 g/mol
Exact Mass1020.39
IUPAC Nameethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
SMILESCC.CC1(C)OB(CCC2COC(=O)O2)OC1(C)C.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(Br)c1.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(CCC(O)CO)c1
InChIInChI=1S/C23H25NO4.C19H16BrNO2.C11H19BO5.C2H6/c1-2-28-22(27)13-18-14-24-21-9-4-3-8-20(21)23(18)17-7-5-6-16(12-17)10-11-19(26)15-25;1-2-23-18(22)11-14-12-21-17-9-4-3-8-16(17)19(14)13-6-5-7-15(20)10-13;1-10(2)11(3,4)17-12(16-10)6-5-8-7-14-9(13)15-8;1-2/h3-9,12,14,19,25-26H,2,10-11,13,15H2,1H3;3-10,12H,2,11H2,1H3;8H,5-7H2,1-4H3;1-2H3
InChIKeyHTBIZTGBOZENLO-UHFFFAOYSA-N
XLogP11.09
TPSA172.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.85
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one?
The IUPAC name of ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one (CID 158579425) is ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one?
The canonical SMILES for ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one is CC.CC1(C)OB(CCC2COC(=O)O2)OC1(C)C.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(Br)c1.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(CCC(O)CO)c1.
What is the InChIKey of ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one?
The InChIKey is HTBIZTGBOZENLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.C19H16BrNO2.C11H19BO5.C2H6/c1-2-28-22(27)13-18-14-24-21-9-4-3-8-20(21)23(18)17-7-5-6-16(12-17)10-11-19(26)15-25;1-2-23-18(22)11-14-12-21-17-9-4-3-8-16(17)19(14)13-6-5-7-15(20)10-13;1-10(2)11(3,4)17-12(16-10)6-5-8-7-14-9(13)15-8;1-2/h3-9,12,14,19,25-26H,2,10-11,13,15H2,1H3;3-10,12H,2,11H2,1H3;8H,5-7H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one?
ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one has a molecular weight of 1021.85 g/mol, XLogP of 11.09, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate;ethyl 2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 158579425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).