carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione

C28H34ClFN2O6 — CID 122471812

IUPACcarbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCCc1cc(CN(C2CCC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.O=C(O)O
InChIInChI=1S/C27H32ClFN2O3.CH2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21;2-1(3)4/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3;(H2,2,3,4)
InChIKeyQJXSWPBFWUOSSO-UHFFFAOYSA-N
MW549.04 g/mol
LogP5.91
Rot. Bonds10

About carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione

carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471812) has the molecular formula C28H34ClFN2O6 and a molecular weight of 549.04 g/mol. Its IUPAC name is carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Namecarbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID122471812
Molecular FormulaC28H34ClFN2O6
Molecular Weight549.04 g/mol
Exact Mass548.21
IUPAC Namecarbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCCc1cc(CN(C2CCC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.O=C(O)O
InChIInChI=1S/C27H32ClFN2O3.CH2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21;2-1(3)4/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3;(H2,2,3,4)
InChIKeyQJXSWPBFWUOSSO-UHFFFAOYSA-N
XLogP5.91
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471812) is carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione is CCc1cc(CN(C2CCC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.O=C(O)O.
What is the InChIKey of carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is QJXSWPBFWUOSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O3.CH2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21;2-1(3)4/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 549.04 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).