2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone

C101H136BrNO18S — CID 159639693

IUPAC2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone
SMILESCCC(C)c1ccc(OC(C)OCCOC(=O)Nc2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)OCCOC2CCC(c3ccccc3)CC2)cc1.CCC(C)c1ccc(OC(C)OCCc2ccco2)cc1.CCC(C)c1ccc(OC(C)OCCc2cccs2)c(C(=O)CO)c1
InChIInChI=1S/C26H36O3.C21H27NO4.C20H26O4S.C18H24O3.C16H23BrO4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-16(2)18-10-12-20(13-11-18)26-17(3)24-14-15-25-21(23)22-19-8-6-5-7-9-19;1-4-14(2)16-7-8-20(18(12-16)19(22)13-21)24-15(3)23-10-9-17-6-5-11-25-17;1-4-14(2)16-7-9-18(10-8-16)21-15(3)19-13-11-17-6-5-12-20-17;1-5-11(2)14-6-7-16(15(17)10-14)21-13(4)20-9-8-19-12(3)18/h5-11,16-17,20-21,24-25H,4,12-15,18-19H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3,(H,22,23);5-8,11-12,14-15,21H,4,9-10,13H2,1-3H3;5-10,12,14-15H,4,11,13H2,1-3H3;6-7,10-11,13H,5,8-9H2,1-4H3
InChIKeyMQEQTGUQMWGMKH-UHFFFAOYSA-N
MW1764.16 g/mol
LogP25.34
Rot. Bonds45

About 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone

2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone (PubChem CID 159639693) has the molecular formula C101H136BrNO18S and a molecular weight of 1764.16 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone
PubChem CID159639693
Molecular FormulaC101H136BrNO18S
Molecular Weight1764.16 g/mol
Exact Mass1761.87
IUPAC Name2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone
SMILESCCC(C)c1ccc(OC(C)OCCOC(=O)Nc2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)OCCOC2CCC(c3ccccc3)CC2)cc1.CCC(C)c1ccc(OC(C)OCCc2ccco2)cc1.CCC(C)c1ccc(OC(C)OCCc2cccs2)c(C(=O)CO)c1
InChIInChI=1S/C26H36O3.C21H27NO4.C20H26O4S.C18H24O3.C16H23BrO4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-16(2)18-10-12-20(13-11-18)26-17(3)24-14-15-25-21(23)22-19-8-6-5-7-9-19;1-4-14(2)16-7-8-20(18(12-16)19(22)13-21)24-15(3)23-10-9-17-6-5-11-25-17;1-4-14(2)16-7-9-18(10-8-16)21-15(3)19-13-11-17-6-5-12-20-17;1-5-11(2)14-6-7-16(15(17)10-14)21-13(4)20-9-8-19-12(3)18/h5-11,16-17,20-21,24-25H,4,12-15,18-19H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3,(H,22,23);5-8,11-12,14-15,21H,4,9-10,13H2,1-3H3;5-10,12,14-15H,4,11,13H2,1-3H3;6-7,10-11,13H,5,8-9H2,1-4H3
InChIKeyMQEQTGUQMWGMKH-UHFFFAOYSA-N
XLogP25.34
TPSA216.60 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.16
LogP ≤ 525.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone?
The IUPAC name of 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone (CID 159639693) is 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone?
The canonical SMILES for 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone is CCC(C)c1ccc(OC(C)OCCOC(=O)Nc2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)OCCOC2CCC(c3ccccc3)CC2)cc1.CCC(C)c1ccc(OC(C)OCCc2ccco2)cc1.CCC(C)c1ccc(OC(C)OCCc2cccs2)c(C(=O)CO)c1.
What is the InChIKey of 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone?
The InChIKey is MQEQTGUQMWGMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3.C21H27NO4.C20H26O4S.C18H24O3.C16H23BrO4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-4-16(2)18-10-12-20(13-11-18)26-17(3)24-14-15-25-21(23)22-19-8-6-5-7-9-19;1-4-14(2)16-7-8-20(18(12-16)19(22)13-21)24-15(3)23-10-9-17-6-5-11-25-17;1-4-14(2)16-7-9-18(10-8-16)21-15(3)19-13-11-17-6-5-12-20-17;1-5-11(2)14-6-7-16(15(17)10-14)21-13(4)20-9-8-19-12(3)18/h5-11,16-17,20-21,24-25H,4,12-15,18-19H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3,(H,22,23);5-8,11-12,14-15,21H,4,9-10,13H2,1-3H3;5-10,12,14-15H,4,11,13H2,1-3H3;6-7,10-11,13H,5,8-9H2,1-4H3.
What are the key properties of 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone?
2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone has a molecular weight of 1764.16 g/mol, XLogP of 25.34, 45 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]furan;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl N-phenylcarbamate;1-butan-2-yl-4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]benzene;1-[5-butan-2-yl-2-[1-(2-thiophen-2-ylethoxy)ethoxy]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 159639693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).