ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate

C30H30N2O6 — CID 68656626

IUPACethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCc3oc4cccc(OCCCNCc5cccnc5)c4c3C)c2o1
InChIInChI=1S/C30H30N2O6/c1-3-34-30(33)26-16-22-9-4-12-25(29(22)38-26)36-19-27-20(2)28-23(10-5-11-24(28)37-27)35-15-7-14-32-18-21-8-6-13-31-17-21/h4-6,8-13,16-17,32H,3,7,14-15,18-19H2,1-2H3
InChIKeyGHFIUBCNDSFYOL-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.20
Rot. Bonds12

About ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate

ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate (PubChem CID 68656626) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
PubChem CID68656626
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Nameethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCc3oc4cccc(OCCCNCc5cccnc5)c4c3C)c2o1
InChIInChI=1S/C30H30N2O6/c1-3-34-30(33)26-16-22-9-4-12-25(29(22)38-26)36-19-27-20(2)28-23(10-5-11-24(28)37-27)35-15-7-14-32-18-21-8-6-13-31-17-21/h4-6,8-13,16-17,32H,3,7,14-15,18-19H2,1-2H3
InChIKeyGHFIUBCNDSFYOL-UHFFFAOYSA-N
XLogP6.20
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 68655897
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
[4-(3-amino-4-pyridin-3-ylbutoxy)-3-methyl-1-benzofuran-2-yl]methanol
CID 70219903

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate (CID 68656626) is ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cccc(OCc3oc4cccc(OCCCNCc5cccnc5)c4c3C)c2o1.
What is the InChIKey of ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate?
The InChIKey is GHFIUBCNDSFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-3-34-30(33)26-16-22-9-4-12-25(29(22)38-26)36-19-27-20(2)28-23(10-5-11-24(28)37-27)35-15-7-14-32-18-21-8-6-13-31-17-21/h4-6,8-13,16-17,32H,3,7,14-15,18-19H2,1-2H3.
What are the key properties of ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate?
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68656626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).