4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane

C45H48BBrCl2N4O4 — CID 161425270

IUPAC4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane
SMILESBrc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O.C6H6BClO2.CH4/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;8-6-4-2-1-3-5(6)7(9)10;/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2;1-4,9-10H;1H4
InChIKeyVXGUMKYECMPPPR-UHFFFAOYSA-N
MW870.53 g/mol
LogP9.05
Rot. Bonds8

About 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane

4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane (PubChem CID 161425270) has the molecular formula C45H48BBrCl2N4O4 and a molecular weight of 870.53 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane
PubChem CID161425270
Molecular FormulaC45H48BBrCl2N4O4
Molecular Weight870.53 g/mol
Exact Mass868.23
IUPAC Name4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane
SMILESBrc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O.C6H6BClO2.CH4/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;8-6-4-2-1-3-5(6)7(9)10;/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2;1-4,9-10H;1H4
InChIKeyVXGUMKYECMPPPR-UHFFFAOYSA-N
XLogP9.05
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.53
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane (CID 161425270) is 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane is Brc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1.OB(O)c1ccccc1Cl.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane?
The InChIKey is VXGUMKYECMPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O.C16H17BrN2O.C6H6BClO2.CH4/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;8-6-4-2-1-3-5(6)7(9)10;/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2;1-4,9-10H;1H4.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane?
4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane has a molecular weight of 870.53 g/mol, XLogP of 9.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane is sourced from PubChem (CID 161425270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).