methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate

C26H24ClFN2O3 — CID 25246730

IUPACmethyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3
InChIKeyKTRKOSWQQIFAEN-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.07
Rot. Bonds8

About methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate

methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 25246730) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
PubChem CID25246730
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Namemethyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3
InChIKeyKTRKOSWQQIFAEN-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate (CID 25246730) is methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate is COC(=O)CC(NC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is KTRKOSWQQIFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3.
What are the key properties of methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 466.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 25246730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).