4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

C46H44O6 — CID 70949053

IUPAC4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
SMILESCC(O)COc1ccc(C2(c3ccc(OCC(O)COc4ccc(C(C)(C)c5ccc(O)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C46H44O6/c1-31(47)28-50-38-24-16-34(17-25-38)46(43-10-6-4-8-41(43)42-9-5-7-11-44(42)46)35-18-26-40(27-19-35)52-30-37(49)29-51-39-22-14-33(15-23-39)45(2,3)32-12-20-36(48)21-13-32/h4-27,31,37,47-49H,28-30H2,1-3H3
InChIKeyUMTQXCHWMHPFLY-UHFFFAOYSA-N
MW692.85 g/mol
LogP8.66
Rot. Bonds13

About 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (PubChem CID 70949053) has the molecular formula C46H44O6 and a molecular weight of 692.85 g/mol. Its IUPAC name is 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
PubChem CID70949053
Molecular FormulaC46H44O6
Molecular Weight692.85 g/mol
Exact Mass692.31
IUPAC Name4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
SMILESCC(O)COc1ccc(C2(c3ccc(OCC(O)COc4ccc(C(C)(C)c5ccc(O)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C46H44O6/c1-31(47)28-50-38-24-16-34(17-25-38)46(43-10-6-4-8-41(43)42-9-5-7-11-44(42)46)35-18-26-40(27-19-35)52-30-37(49)29-51-39-22-14-33(15-23-39)45(2,3)32-12-20-36(48)21-13-32/h4-27,31,37,47-49H,28-30H2,1-3H3
InChIKeyUMTQXCHWMHPFLY-UHFFFAOYSA-N
XLogP8.66
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (CID 70949053) is 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is CC(O)COc1ccc(C2(c3ccc(OCC(O)COc4ccc(C(C)(C)c5ccc(O)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The InChIKey is UMTQXCHWMHPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O6/c1-31(47)28-50-38-24-16-34(17-25-38)46(43-10-6-4-8-41(43)42-9-5-7-11-44(42)46)35-18-26-40(27-19-35)52-30-37(49)29-51-39-22-14-33(15-23-39)45(2,3)32-12-20-36(48)21-13-32/h4-27,31,37,47-49H,28-30H2,1-3H3.
What are the key properties of 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol has a molecular weight of 692.85 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 70949053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).