bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate

C28H40N2O6 — CID 3664544

IUPACbis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1c(C)oc2cc3c(C(=O)OCCCN(CC)CC)c(C)oc3cc12
InChIInChI=1S/C28H40N2O6/c1-7-29(8-2)13-11-15-33-27(31)25-19(5)35-23-18-22-24(17-21(23)25)36-20(6)26(22)28(32)34-16-12-14-30(9-3)10-4/h17-18H,7-16H2,1-6H3
InChIKeyYCZNXXDDCILAMM-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.57
Rot. Bonds14

About bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate

bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate (PubChem CID 3664544) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate.

Molecular Properties

Compound Namebis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
PubChem CID3664544
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Namebis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1c(C)oc2cc3c(C(=O)OCCCN(CC)CC)c(C)oc3cc12
InChIInChI=1S/C28H40N2O6/c1-7-29(8-2)13-11-15-33-27(31)25-19(5)35-23-18-22-24(17-21(23)25)36-20(6)26(22)28(32)34-16-12-14-30(9-3)10-4/h17-18H,7-16H2,1-6H3
InChIKeyYCZNXXDDCILAMM-UHFFFAOYSA-N
XLogP5.57
TPSA85.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate?
The IUPAC name of bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate (CID 3664544) is bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate.
What is the SMILES notation for bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate?
The canonical SMILES for bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate is CCN(CC)CCCOC(=O)c1c(C)oc2cc3c(C(=O)OCCCN(CC)CC)c(C)oc3cc12.
What is the InChIKey of bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate?
The InChIKey is YCZNXXDDCILAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-7-29(8-2)13-11-15-33-27(31)25-19(5)35-23-18-22-24(17-21(23)25)36-20(6)26(22)28(32)34-16-12-14-30(9-3)10-4/h17-18H,7-16H2,1-6H3.
What are the key properties of bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate?
bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate is sourced from PubChem (CID 3664544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).