dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate

C93H84O33 — CID 23245644

IUPACdimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(OCc3cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)c3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C93H84O33/c1-106-82(94)61-25-62(83(95)107-2)32-76(31-61)121-46-55-16-56(47-122-77-33-63(84(96)108-3)26-64(34-77)85(97)109-4)20-73(19-55)118-43-52-13-53(44-119-74-21-57(48-123-78-35-65(86(98)110-5)27-66(36-78)87(99)111-6)17-58(22-74)49-124-79-37-67(88(100)112-7)28-68(38-79)89(101)113-8)15-54(14-52)45-120-75-23-59(50-125-80-39-69(90(102)114-9)29-70(40-80)91(103)115-10)18-60(24-75)51-126-81-41-71(92(104)116-11)30-72(42-81)93(105)117-12/h13-42H,43-51H2,1-12H3
InChIKeyZQADLODGMQAINQ-UHFFFAOYSA-N
MW1729.66 g/mol
LogP13.34
Rot. Bonds39

About dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate (PubChem CID 23245644) has the molecular formula C93H84O33 and a molecular weight of 1729.66 g/mol. Its IUPAC name is dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
PubChem CID23245644
Molecular FormulaC93H84O33
Molecular Weight1729.66 g/mol
Exact Mass1728.49
IUPAC Namedimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(OCc3cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)c3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C93H84O33/c1-106-82(94)61-25-62(83(95)107-2)32-76(31-61)121-46-55-16-56(47-122-77-33-63(84(96)108-3)26-64(34-77)85(97)109-4)20-73(19-55)118-43-52-13-53(44-119-74-21-57(48-123-78-35-65(86(98)110-5)27-66(36-78)87(99)111-6)17-58(22-74)49-124-79-37-67(88(100)112-7)28-68(38-79)89(101)113-8)15-54(14-52)45-120-75-23-59(50-125-80-39-69(90(102)114-9)29-70(40-80)91(103)115-10)18-60(24-75)51-126-81-41-71(92(104)116-11)30-72(42-81)93(105)117-12/h13-42H,43-51H2,1-12H3
InChIKeyZQADLODGMQAINQ-UHFFFAOYSA-N
XLogP13.34
TPSA398.67 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.66
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate
CID 10963330
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 3-ethyl-5-(methoxymethoxy)benzoate
CID 59017125
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate (CID 23245644) is dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(OCc3cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)cc(COc4cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)cc(COc5cc(C(=O)OC)cc(C(=O)OC)c5)c4)c3)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate?
The InChIKey is ZQADLODGMQAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H84O33/c1-106-82(94)61-25-62(83(95)107-2)32-76(31-61)121-46-55-16-56(47-122-77-33-63(84(96)108-3)26-64(34-77)85(97)109-4)20-73(19-55)118-43-52-13-53(44-119-74-21-57(48-123-78-35-65(86(98)110-5)27-66(36-78)87(99)111-6)17-58(22-74)49-124-79-37-67(88(100)112-7)28-68(38-79)89(101)113-8)15-54(14-52)45-120-75-23-59(50-125-80-39-69(90(102)114-9)29-70(40-80)91(103)115-10)18-60(24-75)51-126-81-41-71(92(104)116-11)30-72(42-81)93(105)117-12/h13-42H,43-51H2,1-12H3.
What are the key properties of dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate has a molecular weight of 1729.66 g/mol, XLogP of 13.34, 39 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23245644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).