sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride

C31H28Br2F3NaO4 — CID 173412304

IUPACsodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride
SMILESOc1ccc(Oc2cccc(CCOCc3ccc(C(F)(F)F)cc3Br)c2CCOCc2ccccc2Br)cc1.[H-].[Na+]
InChIInChI=1S/C31H27Br2F3O4.Na.H/c32-28-6-2-1-4-22(28)19-39-17-15-27-21(5-3-7-30(27)40-26-12-10-25(37)11-13-26)14-16-38-20-23-8-9-24(18-29(23)33)31(34,35)36;;/h1-13,18,37H,14-17,19-20H2;;/q;+1;-1
InChIKeyXANMMEYQGOPJHV-UHFFFAOYSA-N
MW704.35 g/mol
LogP6.36
Rot. Bonds12

About sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride

sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride (PubChem CID 173412304) has the molecular formula C31H28Br2F3NaO4 and a molecular weight of 704.35 g/mol. Its IUPAC name is sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride.

Molecular Properties

Compound Namesodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride
PubChem CID173412304
Molecular FormulaC31H28Br2F3NaO4
Molecular Weight704.35 g/mol
Exact Mass702.02
IUPAC Namesodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride
SMILESOc1ccc(Oc2cccc(CCOCc3ccc(C(F)(F)F)cc3Br)c2CCOCc2ccccc2Br)cc1.[H-].[Na+]
InChIInChI=1S/C31H27Br2F3O4.Na.H/c32-28-6-2-1-4-22(28)19-39-17-15-27-21(5-3-7-30(27)40-26-12-10-25(37)11-13-26)14-16-38-20-23-8-9-24(18-29(23)33)31(34,35)36;;/h1-13,18,37H,14-17,19-20H2;;/q;+1;-1
InChIKeyXANMMEYQGOPJHV-UHFFFAOYSA-N
XLogP6.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.35
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-bromo-9-fluoro-6H-naphtho[1,2-c]isochromene-2,8-diol
CID 10193744
4-[2-[2-[(2-Bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol
CID 56628524
CID 70456180
CID 70456180
4-[2,3-Bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
CID 70456181
1-Bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene
CID 90991706
4-[[3-Bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol
CID 91613886
4-Phenylmethoxy-2-[3-(4-phenylmethoxyphenoxy)phenyl]-3-(trifluoromethyl)phenol
CID 140068110
8-Bromo-2-fluoro-6-phenylmethoxynaphthalen-1-ol
CID 176389433
2-[3-(4-Phenylmethoxyphenoxy)phenyl]-3-(trifluoromethyl)benzene-1,4-diol
CID 69532007
11,23-Dibromo-25,26,27,28-tetrahexoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 10748433
3-Bromo-2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 69848333
3-(3-bromophenyl)-4-methyl-2-(4-methylphenyl)-2H-chromen-6-ol
CID 123871690

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride?
The IUPAC name of sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride (CID 173412304) is sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride.
What is the SMILES notation for sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride?
The canonical SMILES for sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride is Oc1ccc(Oc2cccc(CCOCc3ccc(C(F)(F)F)cc3Br)c2CCOCc2ccccc2Br)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride?
The InChIKey is XANMMEYQGOPJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2F3O4.Na.H/c32-28-6-2-1-4-22(28)19-39-17-15-27-21(5-3-7-30(27)40-26-12-10-25(37)11-13-26)14-16-38-20-23-8-9-24(18-29(23)33)31(34,35)36;;/h1-13,18,37H,14-17,19-20H2;;/q;+1;-1.
What are the key properties of sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride?
sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride has a molecular weight of 704.35 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride is sourced from PubChem (CID 173412304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).