carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C33H44N2O8 — CID 122471818

About carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471818) has the molecular formula C33H44N2O8 and a molecular weight of 596.72 g/mol. Its IUPAC name is carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 122471818
• Molecular Formula: C33H44N2O8
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.31
• IUPAC Name: carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• SMILES: CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)CC1CCCCC1.O=C(O)O
• InChI: InChI=1S/C32H42N2O5.CH2O3/c1-3-27(25-10-12-28-26(20-25)15-17-38-28)33(21-23-7-5-4-6-8-23)22-24-9-11-29(30(19-24)37-2)39-18-16-34-31(35)13-14-32(34)36;2-1(3)4/h9-12,19-20,23,27H,3-8,13-18,21-22H2,1-2H3;(H2,2,3,4)
• InChIKey: VXIGYARVMPCIES-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471818) is carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)CC1CCCCC1.O=C(O)O.

What is the InChIKey of carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The InChIKey is VXIGYARVMPCIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5.CH2O3/c1-3-27(25-10-12-28-26(20-25)15-17-38-28)33(21-23-7-5-4-6-8-23)22-24-9-11-29(30(19-24)37-2)39-18-16-34-31(35)13-14-32(34)36;2-1(3)4/h9-12,19-20,23,27H,3-8,13-18,21-22H2,1-2H3;(H2,2,3,4).

What are the key properties of carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 596.72 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).