2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol

C56H66F2O12 — CID 157307745

IUPAC2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
SMILESCC1(C)OCC(Oc2cc(CO)ccc2OCCc2ccc(F)cc2)(c2ccccc2)CO1.COC(C)(C)OC.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1
InChIInChI=1S/C27H29FO5.C24H25FO5.C5H12O2/c1-26(2)31-18-27(19-32-26,22-6-4-3-5-7-22)33-25-16-21(17-29)10-13-24(25)30-15-14-20-8-11-23(28)12-9-20;25-21-9-6-18(7-10-21)12-13-29-22-11-8-19(15-26)14-23(22)30-24(16-27,17-28)20-4-2-1-3-5-20;1-5(2,6-3)7-4/h3-13,16,29H,14-15,17-19H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-4H3
InChIKeyBCRLIAGKCTXHFW-UHFFFAOYSA-N
MW969.13 g/mol
LogP9.21
Rot. Bonds20

About 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol

2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol (PubChem CID 157307745) has the molecular formula C56H66F2O12 and a molecular weight of 969.13 g/mol. Its IUPAC name is 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
PubChem CID157307745
Molecular FormulaC56H66F2O12
Molecular Weight969.13 g/mol
Exact Mass968.45
IUPAC Name2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
SMILESCC1(C)OCC(Oc2cc(CO)ccc2OCCc2ccc(F)cc2)(c2ccccc2)CO1.COC(C)(C)OC.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1
InChIInChI=1S/C27H29FO5.C24H25FO5.C5H12O2/c1-26(2)31-18-27(19-32-26,22-6-4-3-5-7-22)33-25-16-21(17-29)10-13-24(25)30-15-14-20-8-11-23(28)12-9-20;25-21-9-6-18(7-10-21)12-13-29-22-11-8-19(15-26)14-23(22)30-24(16-27,17-28)20-4-2-1-3-5-20;1-5(2,6-3)7-4/h3-13,16,29H,14-15,17-19H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-4H3
InChIKeyBCRLIAGKCTXHFW-UHFFFAOYSA-N
XLogP9.21
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.13
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol with MolForge

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Related Compounds

[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 58205948
diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
CID 159899807
[3-bromo-4-(2-phenylethoxy)phenyl]methanol
CID 63050620
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
[5-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]boronic acid
CID 65445261
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
[3-fluoro-4-(3-phenoxypropoxy)phenyl]methanol
CID 107690963
1-[5-fluoro-2-(2-phenylethoxy)phenyl]ethanamine
CID 43128588
1-[4-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]ethanol
CID 65446390
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?
The IUPAC name of 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol (CID 157307745) is 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol.
What is the SMILES notation for 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?
The canonical SMILES for 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol is CC1(C)OCC(Oc2cc(CO)ccc2OCCc2ccc(F)cc2)(c2ccccc2)CO1.COC(C)(C)OC.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1.
What is the InChIKey of 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?
The InChIKey is BCRLIAGKCTXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO5.C24H25FO5.C5H12O2/c1-26(2)31-18-27(19-32-26,22-6-4-3-5-7-22)33-25-16-21(17-29)10-13-24(25)30-15-14-20-8-11-23(28)12-9-20;25-21-9-6-18(7-10-21)12-13-29-22-11-8-19(15-26)14-23(22)30-24(16-27,17-28)20-4-2-1-3-5-20;1-5(2,6-3)7-4/h3-13,16,29H,14-15,17-19H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-4H3.
What are the key properties of 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?
2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol has a molecular weight of 969.13 g/mol, XLogP of 9.21, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol is sourced from PubChem (CID 157307745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).