3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene

C37H38BrCl2F3O9 — CID 151510345

IUPAC3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene
SMILESCOCCOCOc1ccc(-c2ccc(Cl)cc2)cc1-c1cc(-c2ccc(Cl)cc2)c(C(F)(F)F)c(Br)c1OCOCC(OC)OCOCCOC
InChIInChI=1S/C37H38BrCl2F3O9/c1-44-14-16-47-21-50-32-13-8-26(24-4-9-27(39)10-5-24)18-30(32)31-19-29(25-6-11-28(40)12-7-25)34(37(41,42)43)35(38)36(31)52-23-49-20-33(46-3)51-22-48-17-15-45-2/h4-13,18-19,33H,14-17,20-23H2,1-3H3
InChIKeyPSIAPNKVBQMAHA-UHFFFAOYSA-N
MW834.51 g/mol
LogP9.74
Rot. Bonds21

About 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene

3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene (PubChem CID 151510345) has the molecular formula C37H38BrCl2F3O9 and a molecular weight of 834.51 g/mol. Its IUPAC name is 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene
PubChem CID151510345
Molecular FormulaC37H38BrCl2F3O9
Molecular Weight834.51 g/mol
Exact Mass832.10
IUPAC Name3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene
SMILESCOCCOCOc1ccc(-c2ccc(Cl)cc2)cc1-c1cc(-c2ccc(Cl)cc2)c(C(F)(F)F)c(Br)c1OCOCC(OC)OCOCCOC
InChIInChI=1S/C37H38BrCl2F3O9/c1-44-14-16-47-21-50-32-13-8-26(24-4-9-27(39)10-5-24)18-30(32)31-19-29(25-6-11-28(40)12-7-25)34(37(41,42)43)35(38)36(31)52-23-49-20-33(46-3)51-22-48-17-15-45-2/h4-13,18-19,33H,14-17,20-23H2,1-3H3
InChIKeyPSIAPNKVBQMAHA-UHFFFAOYSA-N
XLogP9.74
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.51
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene (CID 151510345) is 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene is COCCOCOc1ccc(-c2ccc(Cl)cc2)cc1-c1cc(-c2ccc(Cl)cc2)c(C(F)(F)F)c(Br)c1OCOCC(OC)OCOCCOC.
What is the InChIKey of 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene?
The InChIKey is PSIAPNKVBQMAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BrCl2F3O9/c1-44-14-16-47-21-50-32-13-8-26(24-4-9-27(39)10-5-24)18-30(32)31-19-29(25-6-11-28(40)12-7-25)34(37(41,42)43)35(38)36(31)52-23-49-20-33(46-3)51-22-48-17-15-45-2/h4-13,18-19,33H,14-17,20-23H2,1-3H3.
What are the key properties of 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene?
3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene has a molecular weight of 834.51 g/mol, XLogP of 9.74, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(2-methoxyethoxymethoxy)phenyl]-4-[[2-methoxy-2-(2-methoxyethoxymethoxy)ethoxy]methoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 151510345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).