1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one

C129H141B2Br4Cl2N17O20S2 — CID 163468826

About 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one

1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one (PubChem CID 163468826) has the molecular formula C129H141B2Br4Cl2N17O20S2 and a molecular weight of 2725.93 g/mol. Its IUPAC name is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one
• PubChem CID: 163468826
• Molecular Formula: C129H141B2Br4Cl2N17O20S2
• Molecular Weight: 2725.93 g/mol
• Exact Mass: 2719.63
• IUPAC Name: 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one
• SMILES: CC1(C)OB(c2ccc(OCCN3CCNC(=O)C3)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCNC(=O)C7)cc6)ccc5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.O=C1CN(CCOc2ccc(-c3ccc4cc(Br)ccc4n3)cc2)CCN1.O=C1CN(CCOc2ccc(Br)cc2)CCN1.O=C1CNCCN1
• InChI: InChI=1S/C36H33N5O5S.C21H25BN2O5S.C21H20BrN3O2.C18H27BN2O4.C12H15BrN2O2.C9H5BrClN.C8H8BrClO.C4H8N2O/c1-24-3-11-29(12-4-24)47(44,45)41-17-15-30-31(22-39(2)36(43)35(30)41)26-7-13-33-27(21-26)8-14-32(38-33)25-5-9-28(10-6-25)46-20-19-40-18-16-37-34(42)23-40;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;22-17-4-8-20-16(13-17)3-7-19(24-20)15-1-5-18(6-2-15)27-12-11-25-10-9-23-21(26)14-25;1-17(2)18(3,4)25-19(24-17)14-5-7-15(8-6-14)23-12-11-21-10-9-20-16(22)13-21;13-10-1-3-11(4-2-10)17-8-7-15-6-5-14-12(16)9-15;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;7-4-3-5-1-2-6-4/h3-15,17,21-22H,16,18-20,23H2,1-2H3,(H,37,42);7-13H,1-6H3;1-8,13H,9-12,14H2,(H,23,26);5-8H,9-13H2,1-4H3,(H,20,22);1-4H,5-9H2,(H,14,16);1-5H;1-4H,5-6H2;5H,1-3H2,(H,6,7)
• InChIKey: BUXFVPPMULZQFO-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 414.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2725.93
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one?

The IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one (CID 163468826) is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one.

What is the SMILES notation for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one?

The canonical SMILES for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one is CC1(C)OB(c2ccc(OCCN3CCNC(=O)C3)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCNC(=O)C7)cc6)ccc5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.O=C1CN(CCOc2ccc(-c3ccc4cc(Br)ccc4n3)cc2)CCN1.O=C1CN(CCOc2ccc(Br)cc2)CCN1.O=C1CNCCN1.

What is the InChIKey of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one?

The InChIKey is BUXFVPPMULZQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O5S.C21H25BN2O5S.C21H20BrN3O2.C18H27BN2O4.C12H15BrN2O2.C9H5BrClN.C8H8BrClO.C4H8N2O/c1-24-3-11-29(12-4-24)47(44,45)41-17-15-30-31(22-39(2)36(43)35(30)41)26-7-13-33-27(21-26)8-14-32(38-33)25-5-9-28(10-6-25)46-20-19-40-18-16-37-34(42)23-40;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;22-17-4-8-20-16(13-17)3-7-19(24-20)15-1-5-18(6-2-15)27-12-11-25-10-9-23-21(26)14-25;1-17(2)18(3,4)25-19(24-17)14-5-7-15(8-6-14)23-12-11-21-10-9-20-16(22)13-21;13-10-1-3-11(4-2-10)17-8-7-15-6-5-14-12(16)9-15;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;7-4-3-5-1-2-6-4/h3-15,17,21-22H,16,18-20,23H2,1-2H3,(H,37,42);7-13H,1-6H3;1-8,13H,9-12,14H2,(H,23,26);5-8H,9-13H2,1-4H3,(H,20,22);1-4H,5-9H2,(H,14,16);1-5H;1-4H,5-6H2;5H,1-3H2,(H,6,7).

What are the key properties of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one?

1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one has a molecular weight of 2725.93 g/mol, XLogP of 17.72, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]piperazin-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[2-[4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]quinolin-6-yl]pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;piperazin-2-one;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 163468826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).