ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate

C27H26FNO5 — CID 139559790

IUPACethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cccc(OC)c1OCc1cc(-c2cccc(CN)c2F)c2occc2c1
InChIInChI=1S/C27H26FNO5/c1-3-32-24(30)14-18-6-5-9-23(31-2)27(18)34-16-17-12-19-10-11-33-26(19)22(13-17)21-8-4-7-20(15-29)25(21)28/h4-13H,3,14-16,29H2,1-2H3
InChIKeyCJRZCVJHOHMMMT-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.39
Rot. Bonds9

About ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate (PubChem CID 139559790) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate
PubChem CID139559790
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cccc(OC)c1OCc1cc(-c2cccc(CN)c2F)c2occc2c1
InChIInChI=1S/C27H26FNO5/c1-3-32-24(30)14-18-6-5-9-23(31-2)27(18)34-16-17-12-19-10-11-33-26(19)22(13-17)21-8-4-7-20(15-29)25(21)28/h4-13H,3,14-16,29H2,1-2H3
InChIKeyCJRZCVJHOHMMMT-UHFFFAOYSA-N
XLogP5.39
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate (CID 139559790) is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate is CCOC(=O)Cc1cccc(OC)c1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate?
The InChIKey is CJRZCVJHOHMMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-3-32-24(30)14-18-6-5-9-23(31-2)27(18)34-16-17-12-19-10-11-33-26(19)22(13-17)21-8-4-7-20(15-29)25(21)28/h4-13H,3,14-16,29H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate has a molecular weight of 463.51 g/mol, XLogP of 5.39, 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-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate is sourced from PubChem (CID 139559790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).