ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C30H31FN2O6 — CID 139560676

About ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560676) has the molecular formula C30H31FN2O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139560676
• Molecular Formula: C30H31FN2O6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.22
• IUPAC Name: ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1
• InChI: InChI=1S/C30H31FN2O6/c1-4-37-28(35)13-20-8-9-23(33-18(2)34)14-27(20)38-16-19-10-22-12-24(17-36-3)39-30(22)26(11-19)25-7-5-6-21(15-32)29(25)31/h5-12,14H,4,13,15-17,32H2,1-3H3,(H,33,34)
• InChIKey: ZABFPACTAIIWQN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560676) is ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1.

What is the InChIKey of ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is ZABFPACTAIIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O6/c1-4-37-28(35)13-20-8-9-23(33-18(2)34)14-27(20)38-16-19-10-22-12-24(17-36-3)39-30(22)26(11-19)25-7-5-6-21(15-32)29(25)31/h5-12,14H,4,13,15-17,32H2,1-3H3,(H,33,34).

What are the key properties of ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 534.58 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).