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

C156H167BrF5MnNO39S2 — CID 159681881

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

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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol (PubChem CID 159681881) has the molecular formula C156H167BrF5MnNO39S2 and a molecular weight of 2973.99 g/mol. Its IUPAC name is 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol.

Molecular Properties

• Compound Name: 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
• PubChem CID: 159681881
• Molecular Formula: C156H167BrF5MnNO39S2
• Molecular Weight: 2973.99 g/mol
• Exact Mass: 2970.90
• IUPAC Name: 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
• SMILES: CC1(C)OCC(Oc2cc(CO)ccc2OCCc2ccc(F)cc2)(c2ccccc2)CO1.CCOC(=O)C(Br)(C(=O)OCC)c1ccccc1.CCOC(=O)C(C(=O)OCC)c1ccccc1.CCOC(=O)C(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)(C(=O)OCC)c1ccccc1.COC(C)(C)OC.COCC(COC)(Oc1cc(/C=C2/SC(=S)N(COC=O)C2=O)ccc1OCCc1ccc(F)cc1)c1ccccc1.O=Cc1ccc(OCCc2ccc(F)cc2)c(O)c1.O=[Mn]=O.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1
• InChI: InChI=1S/C31H30FNO7S2.C28H27FO7.C27H29FO5.C24H25FO5.C15H13FO3.C13H15BrO4.C13H16O4.C5H12O2.Mn.2O/c1-36-18-31(19-37-2,24-6-4-3-5-7-24)40-27-16-23(17-28-29(35)33(20-38-21-34)30(41)42-28)10-13-26(27)39-15-14-22-8-11-25(32)12-9-22;1-3-33-26(31)28(27(32)34-4-2,22-8-6-5-7-9-22)36-25-18-21(19-30)12-15-24(25)35-17-16-20-10-13-23(29)14-11-20;1-26(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;16-13-4-1-11(2-5-13)7-8-19-15-6-3-12(10-17)9-14(15)18;1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10;1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;1-5(2,6-3)7-4;;;/h3-13,16-17,21H,14-15,18-20H2,1-2H3;5-15,18-19H,3-4,16-17H2,1-2H3;3-13,16,29H,14-15,17-19H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-6,9-10,18H,7-8H2;5-9H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3;1-4H3;;;/b28-17+
• InChIKey: GZQNIIAUVWYKOX-KDNMABQWSA-N
• XLogP: 26.24
• TPSA: 512.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 62
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2973.99
LogP ≤ 5	26.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?

The IUPAC name of 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol (CID 159681881) is 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol.

What is the SMILES notation for 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?

The canonical SMILES for 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;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.CCOC(=O)C(Br)(C(=O)OCC)c1ccccc1.CCOC(=O)C(C(=O)OCC)c1ccccc1.CCOC(=O)C(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)(C(=O)OCC)c1ccccc1.COC(C)(C)OC.COCC(COC)(Oc1cc(/C=C2/SC(=S)N(COC=O)C2=O)ccc1OCCc1ccc(F)cc1)c1ccccc1.O=Cc1ccc(OCCc2ccc(F)cc2)c(O)c1.O=[Mn]=O.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1.

What is the InChIKey of 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?

The InChIKey is GZQNIIAUVWYKOX-KDNMABQWSA-N. The full InChI is InChI=1S/C31H30FNO7S2.C28H27FO7.C27H29FO5.C24H25FO5.C15H13FO3.C13H15BrO4.C13H16O4.C5H12O2.Mn.2O/c1-36-18-31(19-37-2,24-6-4-3-5-7-24)40-27-16-23(17-28-29(35)33(20-38-21-34)30(41)42-28)10-13-26(27)39-15-14-22-8-11-25(32)12-9-22;1-3-33-26(31)28(27(32)34-4-2,22-8-6-5-7-9-22)36-25-18-21(19-30)12-15-24(25)35-17-16-20-10-13-23(29)14-11-20;1-26(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;16-13-4-1-11(2-5-13)7-8-19-15-6-3-12(10-17)9-14(15)18;1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10;1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;1-5(2,6-3)7-4;;;/h3-13,16-17,21H,14-15,18-20H2,1-2H3;5-15,18-19H,3-4,16-17H2,1-2H3;3-13,16,29H,14-15,17-19H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-6,9-10,18H,7-8H2;5-9H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3;1-4H3;;;/b28-17+;;;;;;;;;;.

What are the key properties of 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol?

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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol has a molecular weight of 2973.99 g/mol, XLogP of 26.24, 62 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 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;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;dioxomanganese;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol is sourced from PubChem (CID 159681881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).