2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol

C41H46O4 — CID 66672248

IUPAC2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
SMILESOCCOc1ccc(C2(c3ccc(OCCO)c(C4CCCCC4)c3)c3ccccc3-c3ccccc32)cc1C1CCCCC1
InChIInChI=1S/C41H46O4/c42-23-25-44-39-21-19-31(27-35(39)29-11-3-1-4-12-29)41(37-17-9-7-15-33(37)34-16-8-10-18-38(34)41)32-20-22-40(45-26-24-43)36(28-32)30-13-5-2-6-14-30/h7-10,15-22,27-30,42-43H,1-6,11-14,23-26H2
InChIKeyYBHWVDKCKDWQBX-UHFFFAOYSA-N
MW602.82 g/mol
LogP8.89
Rot. Bonds10

About 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol

2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol (PubChem CID 66672248) has the molecular formula C41H46O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
PubChem CID66672248
Molecular FormulaC41H46O4
Molecular Weight602.82 g/mol
Exact Mass602.34
IUPAC Name2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
SMILESOCCOc1ccc(C2(c3ccc(OCCO)c(C4CCCCC4)c3)c3ccccc3-c3ccccc32)cc1C1CCCCC1
InChIInChI=1S/C41H46O4/c42-23-25-44-39-21-19-31(27-35(39)29-11-3-1-4-12-29)41(37-17-9-7-15-33(37)34-16-8-10-18-38(34)41)32-20-22-40(45-26-24-43)36(28-32)30-13-5-2-6-14-30/h7-10,15-22,27-30,42-43H,1-6,11-14,23-26H2
InChIKeyYBHWVDKCKDWQBX-UHFFFAOYSA-N
XLogP8.89
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The IUPAC name of 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol (CID 66672248) is 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol is OCCOc1ccc(C2(c3ccc(OCCO)c(C4CCCCC4)c3)c3ccccc3-c3ccccc32)cc1C1CCCCC1.
What is the InChIKey of 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The InChIKey is YBHWVDKCKDWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46O4/c42-23-25-44-39-21-19-31(27-35(39)29-11-3-1-4-12-29)41(37-17-9-7-15-33(37)34-16-8-10-18-38(34)41)32-20-22-40(45-26-24-43)36(28-32)30-13-5-2-6-14-30/h7-10,15-22,27-30,42-43H,1-6,11-14,23-26H2.
What are the key properties of 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol has a molecular weight of 602.82 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-4-[9-[3-cyclohexyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol is sourced from PubChem (CID 66672248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).