3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate

C36H45NO14 — CID 171049984

IUPAC3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate
SMILESCOCCCCOC(=O)CCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2cc(NC(C)=O)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C36H45NO14/c1-25(38)37-30-23-28(33(41)46-3)22-29(24-30)36(44)51-21-9-8-20-50-35(43)27-12-10-26(11-13-27)34(42)49-19-7-6-18-48-32(40)15-14-31(39)47-17-5-4-16-45-2/h10-13,22-24H,4-9,14-21H2,1-3H3,(H,37,38)
InChIKeyQRLIQWWGXTZMGD-UHFFFAOYSA-N
MW715.75 g/mol
LogP4.46
Rot. Bonds23

About 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate

3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate (PubChem CID 171049984) has the molecular formula C36H45NO14 and a molecular weight of 715.75 g/mol. Its IUPAC name is 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate
PubChem CID171049984
Molecular FormulaC36H45NO14
Molecular Weight715.75 g/mol
Exact Mass715.28
IUPAC Name3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate
SMILESCOCCCCOC(=O)CCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2cc(NC(C)=O)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C36H45NO14/c1-25(38)37-30-23-28(33(41)46-3)22-29(24-30)36(44)51-21-9-8-20-50-35(43)27-12-10-26(11-13-27)34(42)49-19-7-6-18-48-32(40)15-14-31(39)47-17-5-4-16-45-2/h10-13,22-24H,4-9,14-21H2,1-3H3,(H,37,38)
InChIKeyQRLIQWWGXTZMGD-UHFFFAOYSA-N
XLogP4.46
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.75
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
CID 167610657
3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
CID 31431476
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
6-methoxyhexanoyloxymethyl 4-acetylbenzoate
CID 23396590
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate (CID 171049984) is 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate is COCCCCOC(=O)CCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2cc(NC(C)=O)cc(C(=O)OC)c2)cc1.
What is the InChIKey of 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate?
The InChIKey is QRLIQWWGXTZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO14/c1-25(38)37-30-23-28(33(41)46-3)22-29(24-30)36(44)51-21-9-8-20-50-35(43)27-12-10-26(11-13-27)34(42)49-19-7-6-18-48-32(40)15-14-31(39)47-17-5-4-16-45-2/h10-13,22-24H,4-9,14-21H2,1-3H3,(H,37,38).
What are the key properties of 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate?
3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate has a molecular weight of 715.75 g/mol, XLogP of 4.46, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[4-[4-[4-(4-methoxybutoxy)-4-oxobutanoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-methyl 5-acetamidobenzene-1,3-dicarboxylate is sourced from PubChem (CID 171049984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).