methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate

C60H86N2O18 — CID 10677722

IUPACmethyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)c1
InChIInChI=1S/C60H86N2O18/c1-66-60(65)47-40-52(67-26-10-20-61-58(63)45-36-48(69-28-12-32-77-54-16-2-6-22-73-54)42-49(37-45)70-29-13-33-78-55-17-3-7-23-74-55)44-53(41-47)68-27-11-21-62-59(64)46-38-50(71-30-14-34-79-56-18-4-8-24-75-56)43-51(39-46)72-31-15-35-80-57-19-5-9-25-76-57/h36-44,54-57H,2-35H2,1H3,(H,61,63)(H,62,64)
InChIKeySTHPQMZKCQGGOM-UHFFFAOYSA-N
MW1123.34 g/mol
LogP9.12
Rot. Bonds37

About methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate

methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate (PubChem CID 10677722) has the molecular formula C60H86N2O18 and a molecular weight of 1123.34 g/mol. Its IUPAC name is methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
PubChem CID10677722
Molecular FormulaC60H86N2O18
Molecular Weight1123.34 g/mol
Exact Mass1122.59
IUPAC Namemethyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)c1
InChIInChI=1S/C60H86N2O18/c1-66-60(65)47-40-52(67-26-10-20-61-58(63)45-36-48(69-28-12-32-77-54-16-2-6-22-73-54)42-49(37-45)70-29-13-33-78-55-17-3-7-23-74-55)44-53(41-47)68-27-11-21-62-59(64)46-38-50(71-30-14-34-79-56-18-4-8-24-75-56)43-51(39-46)72-31-15-35-80-57-19-5-9-25-76-57/h36-44,54-57H,2-35H2,1H3,(H,61,63)(H,62,64)
InChIKeySTHPQMZKCQGGOM-UHFFFAOYSA-N
XLogP9.12
TPSA213.72 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.34
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
3-methoxy-N-[2-[(2S)-oxan-2-yl]oxyethyl]benzamide
CID 125419741
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
N-[(2S)-2-hydroxypropyl]-3-[3-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 100761485
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
CID 66815652
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate?
The IUPAC name of methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate (CID 10677722) is methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate is COC(=O)c1cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)cc(OCCCNC(=O)c2cc(OCCCOC3CCCCO3)cc(OCCCOC3CCCCO3)c2)c1.
What is the InChIKey of methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate?
The InChIKey is STHPQMZKCQGGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N2O18/c1-66-60(65)47-40-52(67-26-10-20-61-58(63)45-36-48(69-28-12-32-77-54-16-2-6-22-73-54)42-49(37-45)70-29-13-33-78-55-17-3-7-23-74-55)44-53(41-47)68-27-11-21-62-59(64)46-38-50(71-30-14-34-79-56-18-4-8-24-75-56)43-51(39-46)72-31-15-35-80-57-19-5-9-25-76-57/h36-44,54-57H,2-35H2,1H3,(H,61,63)(H,62,64).
What are the key properties of methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate?
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate has a molecular weight of 1123.34 g/mol, XLogP of 9.12, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate is sourced from PubChem (CID 10677722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).