1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene

C76H75F7O11 — CID 143138247

IUPAC1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene
SMILESFc1cc(-c2c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c2OCCCOCc2ccccc2)cc(F)c1C(F)(F)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C76H75F7O11/c77-66-49-63(50-67(78)69(66)76(82,83)94-65-37-33-62(34-38-65)61-31-35-64(36-32-61)75(79,80)81)68-70(89-44-16-39-84-51-56-21-6-1-7-22-56)72(91-46-18-41-86-53-58-25-10-3-11-26-58)74(93-48-20-43-88-55-60-29-14-5-15-30-60)73(92-47-19-42-87-54-59-27-12-4-13-28-59)71(68)90-45-17-40-85-52-57-23-8-2-9-24-57/h1-15,21-38,49-50H,16-20,39-48,51-55H2
InChIKeyAWYAGTDCVDGMIJ-UHFFFAOYSA-N
MW1297.41 g/mol
LogP18.37
Rot. Bonds40

About 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene

1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene (PubChem CID 143138247) has the molecular formula C76H75F7O11 and a molecular weight of 1297.41 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene.

Molecular Properties

Compound Name1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene
PubChem CID143138247
Molecular FormulaC76H75F7O11
Molecular Weight1297.41 g/mol
Exact Mass1296.52
IUPAC Name1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene
SMILESFc1cc(-c2c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c2OCCCOCc2ccccc2)cc(F)c1C(F)(F)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C76H75F7O11/c77-66-49-63(50-67(78)69(66)76(82,83)94-65-37-33-62(34-38-65)61-31-35-64(36-32-61)75(79,80)81)68-70(89-44-16-39-84-51-56-21-6-1-7-22-56)72(91-46-18-41-86-53-58-25-10-3-11-26-58)74(93-48-20-43-88-55-60-29-14-5-15-30-60)73(92-47-19-42-87-54-59-27-12-4-13-28-59)71(68)90-45-17-40-85-52-57-23-8-2-9-24-57/h1-15,21-38,49-50H,16-20,39-48,51-55H2
InChIKeyAWYAGTDCVDGMIJ-UHFFFAOYSA-N
XLogP18.37
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.41
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene?
The IUPAC name of 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene (CID 143138247) is 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene.
What is the SMILES notation for 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene?
The canonical SMILES for 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene is Fc1cc(-c2c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c(OCCCOCc3ccccc3)c2OCCCOCc2ccccc2)cc(F)c1C(F)(F)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene?
The InChIKey is AWYAGTDCVDGMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H75F7O11/c77-66-49-63(50-67(78)69(66)76(82,83)94-65-37-33-62(34-38-65)61-31-35-64(36-32-61)75(79,80)81)68-70(89-44-16-39-84-51-56-21-6-1-7-22-56)72(91-46-18-41-86-53-58-25-10-3-11-26-58)74(93-48-20-43-88-55-60-29-14-5-15-30-60)73(92-47-19-42-87-54-59-27-12-4-13-28-59)71(68)90-45-17-40-85-52-57-23-8-2-9-24-57/h1-15,21-38,49-50H,16-20,39-48,51-55H2.
What are the key properties of 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene?
1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene has a molecular weight of 1297.41 g/mol, XLogP of 18.37, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-2,3,4,5,6-pentakis(3-phenylmethoxypropoxy)benzene is sourced from PubChem (CID 143138247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).