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Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

C27H27FN2O4 — CID 156569861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(F)cc2c1
InChIInChI=1S/C27H27FN2O4/c1-3-17-5-6-20(14-26(31)32-4-2)24(11-17)33-16-18-9-21-13-25(28)34-27(21)23(10-18)19-7-8-30-22(12-19)15-29/h5-13H,3-4,14-16,29H2,1-2H3
InChIKeyLTUVMNQKCGIRCI-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.34
Rot. Bonds9

About Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (PubChem CID 156569861) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.

Molecular Properties

Compound NameEthyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
PubChem CID156569861
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(F)cc2c1
InChIInChI=1S/C27H27FN2O4/c1-3-17-5-6-20(14-26(31)32-4-2)24(11-17)33-16-18-9-21-13-25(28)34-27(21)23(10-18)19-7-8-30-22(12-19)15-29/h5-13H,3-4,14-16,29H2,1-2H3
InChIKeyLTUVMNQKCGIRCI-UHFFFAOYSA-N
XLogP5.34
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The IUPAC name of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (CID 156569861) is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.
What is the SMILES notation for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The canonical SMILES for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(F)cc2c1.
What is the InChIKey of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The InChIKey is LTUVMNQKCGIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-3-17-5-6-20(14-26(31)32-4-2)24(11-17)33-16-18-9-21-13-25(28)34-27(21)23(10-18)19-7-8-30-22(12-19)15-29/h5-13H,3-4,14-16,29H2,1-2H3.
What are the key properties of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate has a molecular weight of 462.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is sourced from PubChem (CID 156569861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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