ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate

C29H34N2O6 — CID 158032993

About ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate

ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate (PubChem CID 158032993) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
• PubChem CID: 158032993
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
• SMILES: CCOC(=O)CC(CCc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H34N2O6/c1-4-35-28(33)19-23(22-8-10-26-24(18-22)12-15-36-26)7-5-21-6-9-25(20(2)17-21)37-16-14-31-27(32)11-13-30(3)29(31)34/h6,8-11,13,17-18,23H,4-5,7,12,14-16,19H2,1-3H3
• InChIKey: FHKFGINSSSUDBL-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?

The IUPAC name of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate (CID 158032993) is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate.

What is the SMILES notation for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?

The canonical SMILES for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate is CCOC(=O)CC(CCc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)c1ccc2c(c1)CCO2.

What is the InChIKey of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?

The InChIKey is FHKFGINSSSUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-4-35-28(33)19-23(22-8-10-26-24(18-22)12-15-36-26)7-5-21-6-9-25(20(2)17-21)37-16-14-31-27(32)11-13-30(3)29(31)34/h6,8-11,13,17-18,23H,4-5,7,12,14-16,19H2,1-3H3.

What are the key properties of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?

ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate has a molecular weight of 506.60 g/mol, XLogP of 3.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 158032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).