4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C34H44N2O6 — CID 123384394

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123384394) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123384394
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(CCCn2c(O)ccc2O)c(OC)c1)CC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H44N2O6/c1-3-29(27-12-13-30-28(20-27)16-18-42-30)35(21-23-6-10-26(11-7-23)34(39)40)22-24-8-9-25(31(19-24)41-2)5-4-17-36-32(37)14-15-33(36)38/h8-9,12-15,19-20,23,26,29,37-38H,3-7,10-11,16-18,21-22H2,1-2H3,(H,39,40)
• InChIKey: LIJKTKCUTZWBMS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123384394) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(CCCn2c(O)ccc2O)c(OC)c1)CC1CCC(C(=O)O)CC1.

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

The InChIKey is LIJKTKCUTZWBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-3-29(27-12-13-30-28(20-27)16-18-42-30)35(21-23-6-10-26(11-7-23)34(39)40)22-24-8-9-25(31(19-24)41-2)5-4-17-36-32(37)14-15-33(36)38/h8-9,12-15,19-20,23,26,29,37-38H,3-7,10-11,16-18,21-22H2,1-2H3,(H,39,40).

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

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 576.73 g/mol, XLogP of 6.32, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123384394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).