1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate

C81H98O18 — CID 159905364

IUPAC1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3
InChIKeyNWMSPBUGUGMKQP-UHFFFAOYSA-N
MW1359.66 g/mol
LogP15.01
Rot. Bonds36

About 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate

1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate (PubChem CID 159905364) has the molecular formula C81H98O18 and a molecular weight of 1359.66 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
PubChem CID159905364
Molecular FormulaC81H98O18
Molecular Weight1359.66 g/mol
Exact Mass1358.68
IUPAC Name1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3
InChIKeyNWMSPBUGUGMKQP-UHFFFAOYSA-N
XLogP15.01
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.66
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate
CID 20725364
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate
CID 58512943
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(4-oxopentanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate;4-methyl-1,3-dioxolan-2-one;methyl 4-(2-hydroxyacetyl)benzoate;methyl 5-hydroxy-4-oxopentanoate
CID 158356874
1-phenoxypropan-2-yl benzoate
CID 59854364
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
CID 59156957
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate (CID 159905364) is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate is COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The InChIKey is NWMSPBUGUGMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3.
What are the key properties of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate has a molecular weight of 1359.66 g/mol, XLogP of 15.01, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 159905364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).