dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol

C41H42O10 — CID 170852166

IUPACdimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.OCCO.OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H26O4.C10H10O4.C2H6O2/c30-17-19-32-23-13-9-21(10-14-23)29(22-11-15-24(16-12-22)33-20-18-31)27-7-3-1-5-25(27)26-6-2-4-8-28(26)29;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h1-16,30-31H,17-20H2;3-6H,1-2H3;3-4H,1-2H2
InChIKeyUOKDJAVKQQOPHL-UHFFFAOYSA-N
MW694.78 g/mol
LogP5.02
Rot. Bonds11

About dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol (PubChem CID 170852166) has the molecular formula C41H42O10 and a molecular weight of 694.78 g/mol. Its IUPAC name is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol.

Molecular Properties

Compound Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
PubChem CID170852166
Molecular FormulaC41H42O10
Molecular Weight694.78 g/mol
Exact Mass694.28
IUPAC Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.OCCO.OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H26O4.C10H10O4.C2H6O2/c30-17-19-32-23-13-9-21(10-14-23)29(22-11-15-24(16-12-22)33-20-18-31)27-7-3-1-5-25(27)26-6-2-4-8-28(26)29;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h1-16,30-31H,17-20H2;3-6H,1-2H3;3-4H,1-2H2
InChIKeyUOKDJAVKQQOPHL-UHFFFAOYSA-N
XLogP5.02
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol (CID 170852166) is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol.
What is the SMILES notation for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The canonical SMILES for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol is COC(=O)c1ccc(C(=O)OC)cc1.OCCO.OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
The InChIKey is UOKDJAVKQQOPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4.C10H10O4.C2H6O2/c30-17-19-32-23-13-9-21(10-14-23)29(22-11-15-24(16-12-22)33-20-18-31)27-7-3-1-5-25(27)26-6-2-4-8-28(26)29;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h1-16,30-31H,17-20H2;3-6H,1-2H3;3-4H,1-2H2.
What are the key properties of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol?
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol has a molecular weight of 694.78 g/mol, XLogP of 5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol is sourced from PubChem (CID 170852166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).