3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol

C44H47F6NO6 — CID 91295061

IUPAC3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol
SMILESCc1c(CC(C)c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c(O)n(-c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c1O
InChIInChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-28,52-53H,3-10,19-23H2,1-2H3
InChIKeyRWTACNOXEVOPDC-UHFFFAOYSA-N
MW799.85 g/mol
LogP11.41
Rot. Bonds22

About 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol

3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol (PubChem CID 91295061) has the molecular formula C44H47F6NO6 and a molecular weight of 799.85 g/mol. Its IUPAC name is 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol
PubChem CID91295061
Molecular FormulaC44H47F6NO6
Molecular Weight799.85 g/mol
Exact Mass799.33
IUPAC Name3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol
SMILESCc1c(CC(C)c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c(O)n(-c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c1O
InChIInChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-28,52-53H,3-10,19-23H2,1-2H3
InChIKeyRWTACNOXEVOPDC-UHFFFAOYSA-N
XLogP11.41
TPSA82.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol (CID 91295061) is 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol is Cc1c(CC(C)c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c(O)n(-c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)c1O.
What is the InChIKey of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol?
The InChIKey is RWTACNOXEVOPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-28,52-53H,3-10,19-23H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol?
3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol has a molecular weight of 799.85 g/mol, XLogP of 11.41, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 91295061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).