carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C27H32Cl2N2O7 — CID 122471767

About carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471767) has the molecular formula C27H32Cl2N2O7 and a molecular weight of 567.47 g/mol. Its IUPAC name is carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 122471767
• Molecular Formula: C27H32Cl2N2O7
• Molecular Weight: 567.47 g/mol
• Exact Mass: 566.16
• IUPAC Name: carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• SMILES: COc1cc(CN(C2CCC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O.O=C(O)O
• InChI: InChI=1S/C26H30Cl2N2O4.CH2O3/c1-17(19-7-8-21(27)22(28)15-19)30(20-4-3-5-20)16-18-6-9-23(24(14-18)33-2)34-13-12-29-25(31)10-11-26(29)32;2-1(3)4/h6-9,14-15,17,20H,3-5,10-13,16H2,1-2H3;(H2,2,3,4)
• InChIKey: CBMMHTHFTCSIBW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471767) is carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(C2CCC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O.O=C(O)O.

What is the InChIKey of carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The InChIKey is CBMMHTHFTCSIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4.CH2O3/c1-17(19-7-8-21(27)22(28)15-19)30(20-4-3-5-20)16-18-6-9-23(24(14-18)33-2)34-13-12-29-25(31)10-11-26(29)32;2-1(3)4/h6-9,14-15,17,20H,3-5,10-13,16H2,1-2H3;(H2,2,3,4).

What are the key properties of carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 567.47 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;1-[2-[4-[[cyclobutyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).