butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene

C71H75F7O10 — CID 143138259

IUPACbutoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene
SMILESCCCCOCc1ccccc1.Cc1c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C60H59F7O9.C11H16O/c1-42-53(47-34-49(61)54(50(62)35-47)60(66,67)76-48-36-51(63)55(65)52(64)37-48)57(73-31-15-27-69-39-44-20-8-3-9-21-44)59(75-33-17-29-71-41-46-24-12-5-13-25-46)58(74-32-16-28-70-40-45-22-10-4-11-23-45)56(42)72-30-14-26-68-38-43-18-6-2-7-19-43;1-2-3-9-12-10-11-7-5-4-6-8-11/h2-13,18-25,34-37H,14-17,26-33,38-41H2,1H3;4-8H,2-3,9-10H2,1H3
InChIKeyVNRPVTXPRGJBPB-UHFFFAOYSA-N
MW1221.36 g/mol
LogP17.43
Rot. Bonds37

About butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene

butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene (PubChem CID 143138259) has the molecular formula C71H75F7O10 and a molecular weight of 1221.36 g/mol. Its IUPAC name is butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene.

Molecular Properties

Compound Namebutoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene
PubChem CID143138259
Molecular FormulaC71H75F7O10
Molecular Weight1221.36 g/mol
Exact Mass1220.52
IUPAC Namebutoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene
SMILESCCCCOCc1ccccc1.Cc1c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C60H59F7O9.C11H16O/c1-42-53(47-34-49(61)54(50(62)35-47)60(66,67)76-48-36-51(63)55(65)52(64)37-48)57(73-31-15-27-69-39-44-20-8-3-9-21-44)59(75-33-17-29-71-41-46-24-12-5-13-25-46)58(74-32-16-28-70-40-45-22-10-4-11-23-45)56(42)72-30-14-26-68-38-43-18-6-2-7-19-43;1-2-3-9-12-10-11-7-5-4-6-8-11/h2-13,18-25,34-37H,14-17,26-33,38-41H2,1H3;4-8H,2-3,9-10H2,1H3
InChIKeyVNRPVTXPRGJBPB-UHFFFAOYSA-N
XLogP17.43
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.36
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene
CID 143138247
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene
CID 87064853
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
1,2,3,4-tetrakis(2-cyclohexylethoxy)-5-(3-cyclohexylpropyl)-6-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]benzene
CID 162603153
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 59583236
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398

Frequently Asked Questions

What is the IUPAC name of butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene?
The IUPAC name of butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene (CID 143138259) is butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene.
What is the SMILES notation for butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene?
The canonical SMILES for butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene is CCCCOCc1ccccc1.Cc1c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c(OCCCOCc2ccccc2)c1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene?
The InChIKey is VNRPVTXPRGJBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59F7O9.C11H16O/c1-42-53(47-34-49(61)54(50(62)35-47)60(66,67)76-48-36-51(63)55(65)52(64)37-48)57(73-31-15-27-69-39-44-20-8-3-9-21-44)59(75-33-17-29-71-41-46-24-12-5-13-25-46)58(74-32-16-28-70-40-45-22-10-4-11-23-45)56(42)72-30-14-26-68-38-43-18-6-2-7-19-43;1-2-3-9-12-10-11-7-5-4-6-8-11/h2-13,18-25,34-37H,14-17,26-33,38-41H2,1H3;4-8H,2-3,9-10H2,1H3.
What are the key properties of butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene?
butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene has a molecular weight of 1221.36 g/mol, XLogP of 17.43, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene is sourced from PubChem (CID 143138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).