2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol

C36H54N2O10 — CID 102029569

IUPAC2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCOCCOCCN(CCOCCOC)c1ccc(C2=C(O)C(c3ccc(N(CCOCCOC)CCOCCOC)cc3)=C2O)cc1
InChIInChI=1S/C36H54N2O10/c1-41-21-25-45-17-13-37(14-18-46-26-22-42-2)31-9-5-29(6-10-31)33-35(39)34(36(33)40)30-7-11-32(12-8-30)38(15-19-47-27-23-43-3)16-20-48-28-24-44-4/h5-12,39-40H,13-28H2,1-4H3
InChIKeyAVIRJUNZGWFUNB-UHFFFAOYSA-N
MW674.83 g/mol
LogP4.20
Rot. Bonds28

About 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol

2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol (PubChem CID 102029569) has the molecular formula C36H54N2O10 and a molecular weight of 674.83 g/mol. Its IUPAC name is 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol.

Molecular Properties

Compound Name2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
PubChem CID102029569
Molecular FormulaC36H54N2O10
Molecular Weight674.83 g/mol
Exact Mass674.38
IUPAC Name2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCOCCOCCN(CCOCCOC)c1ccc(C2=C(O)C(c3ccc(N(CCOCCOC)CCOCCOC)cc3)=C2O)cc1
InChIInChI=1S/C36H54N2O10/c1-41-21-25-45-17-13-37(14-18-46-26-22-42-2)31-9-5-29(6-10-31)33-35(39)34(36(33)40)30-7-11-32(12-8-30)38(15-19-47-27-23-43-3)16-20-48-28-24-44-4/h5-12,39-40H,13-28H2,1-4H3
InChIKeyAVIRJUNZGWFUNB-UHFFFAOYSA-N
XLogP4.20
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol?
The IUPAC name of 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol (CID 102029569) is 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol.
What is the SMILES notation for 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol?
The canonical SMILES for 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol is COCCOCCN(CCOCCOC)c1ccc(C2=C(O)C(c3ccc(N(CCOCCOC)CCOCCOC)cc3)=C2O)cc1.
What is the InChIKey of 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol?
The InChIKey is AVIRJUNZGWFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O10/c1-41-21-25-45-17-13-37(14-18-46-26-22-42-2)31-9-5-29(6-10-31)33-35(39)34(36(33)40)30-7-11-32(12-8-30)38(15-19-47-27-23-43-3)16-20-48-28-24-44-4/h5-12,39-40H,13-28H2,1-4H3.
What are the key properties of 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol?
2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol has a molecular weight of 674.83 g/mol, XLogP of 4.20, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol is sourced from PubChem (CID 102029569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).