3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione

C22H25ClFN3O4 — CID 143763488

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3
InChIKeyLVHBPYNEPGCLBY-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.31
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione

3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione (PubChem CID 143763488) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
PubChem CID143763488
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3
InChIKeyLVHBPYNEPGCLBY-UHFFFAOYSA-N
XLogP3.31
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione (CID 143763488) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione is CCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The InChIKey is LVHBPYNEPGCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione has a molecular weight of 449.91 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione is sourced from PubChem (CID 143763488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).