1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate

C52H69BBr4N2O10 — CID 160827067

IUPAC1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
SMILESBrCCOc1ccc(Br)cc1.CC(C)(C)OC(=O)N(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CC1.CC(C)(C)OC(=O)N(CCOc1ccc(Br)cc1)C1CC1.Oc1ccc(Br)cc1
InChIInChI=1S/C22H34BNO5.C16H22BrNO3.C8H8Br2O.C6H5BrO/c1-20(2,3)27-19(25)24(17-10-11-17)14-15-26-18-12-8-16(9-13-18)23-28-21(4,5)22(6,7)29-23;1-16(2,3)21-15(19)18(13-6-7-13)10-11-20-14-8-4-12(17)5-9-14;9-5-6-11-8-3-1-7(10)2-4-8;7-5-1-3-6(8)4-2-5/h8-9,12-13,17H,10-11,14-15H2,1-7H3;4-5,8-9,13H,6-7,10-11H2,1-3H3;1-4H,5-6H2;1-4,8H
InChIKeySGHWVSVLHAFFDE-UHFFFAOYSA-N
MW1212.56 g/mol
LogP13.37
Rot. Bonds14

About 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate

1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate (PubChem CID 160827067) has the molecular formula C52H69BBr4N2O10 and a molecular weight of 1212.56 g/mol. Its IUPAC name is 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
PubChem CID160827067
Molecular FormulaC52H69BBr4N2O10
Molecular Weight1212.56 g/mol
Exact Mass1208.18
IUPAC Name1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
SMILESBrCCOc1ccc(Br)cc1.CC(C)(C)OC(=O)N(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CC1.CC(C)(C)OC(=O)N(CCOc1ccc(Br)cc1)C1CC1.Oc1ccc(Br)cc1
InChIInChI=1S/C22H34BNO5.C16H22BrNO3.C8H8Br2O.C6H5BrO/c1-20(2,3)27-19(25)24(17-10-11-17)14-15-26-18-12-8-16(9-13-18)23-28-21(4,5)22(6,7)29-23;1-16(2,3)21-15(19)18(13-6-7-13)10-11-20-14-8-4-12(17)5-9-14;9-5-6-11-8-3-1-7(10)2-4-8;7-5-1-3-6(8)4-2-5/h8-9,12-13,17H,10-11,14-15H2,1-7H3;4-5,8-9,13H,6-7,10-11H2,1-3H3;1-4H,5-6H2;1-4,8H
InChIKeySGHWVSVLHAFFDE-UHFFFAOYSA-N
XLogP13.37
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.56
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The IUPAC name of 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate (CID 160827067) is 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate.
What is the SMILES notation for 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The canonical SMILES for 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate is BrCCOc1ccc(Br)cc1.CC(C)(C)OC(=O)N(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CC1.CC(C)(C)OC(=O)N(CCOc1ccc(Br)cc1)C1CC1.Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
The InChIKey is SGHWVSVLHAFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5.C16H22BrNO3.C8H8Br2O.C6H5BrO/c1-20(2,3)27-19(25)24(17-10-11-17)14-15-26-18-12-8-16(9-13-18)23-28-21(4,5)22(6,7)29-23;1-16(2,3)21-15(19)18(13-6-7-13)10-11-20-14-8-4-12(17)5-9-14;9-5-6-11-8-3-1-7(10)2-4-8;7-5-1-3-6(8)4-2-5/h8-9,12-13,17H,10-11,14-15H2,1-7H3;4-5,8-9,13H,6-7,10-11H2,1-3H3;1-4H,5-6H2;1-4,8H.
What are the key properties of 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate?
1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate has a molecular weight of 1212.56 g/mol, XLogP of 13.37, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 160827067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).