ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate

C34H44N2O7 — CID 123250423

About ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 123250423) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 123250423
• Molecular Formula: C34H44N2O7
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.31
• IUPAC Name: ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(CN(Cc2ccc(OCCn3c(O)ccc3O)c(OC)c2)C(C)c2ccc3c(c2)CCO3)CC1
• InChI: InChI=1S/C34H44N2O7/c1-4-41-34(39)26-8-5-24(6-9-26)21-35(23(2)27-10-12-29-28(20-27)15-17-42-29)22-25-7-11-30(31(19-25)40-3)43-18-16-36-32(37)13-14-33(36)38/h7,10-14,19-20,23-24,26,37-38H,4-6,8-9,15-18,21-22H2,1-3H3
• InChIKey: JFZMQFMCCCOTBX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate (CID 123250423) is ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccc(OCCn3c(O)ccc3O)c(OC)c2)C(C)c2ccc3c(c2)CCO3)CC1.

What is the InChIKey of ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate?

The InChIKey is JFZMQFMCCCOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-4-41-34(39)26-8-5-24(6-9-26)21-35(23(2)27-10-12-29-28(20-27)15-17-42-29)22-25-7-11-30(31(19-25)40-3)43-18-16-36-32(37)13-14-33(36)38/h7,10-14,19-20,23-24,26,37-38H,4-6,8-9,15-18,21-22H2,1-3H3.

What are the key properties of ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate?

ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 592.73 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123250423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).