2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione

C22H15ClFNO2 — CID 91231582

IUPAC2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15ClFNO2/c1-13(25-21(26)17-4-2-3-5-18(17)22(25)27)14-6-8-15(9-7-14)16-10-11-20(24)19(23)12-16/h2-13H,1H3
InChIKeyVVUIOFNSCYPWPQ-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.50
Rot. Bonds3

About 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione

2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 91231582) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione
PubChem CID91231582
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15ClFNO2/c1-13(25-21(26)17-4-2-3-5-18(17)22(25)27)14-6-8-15(9-7-14)16-10-11-20(24)19(23)12-16/h2-13H,1H3
InChIKeyVVUIOFNSCYPWPQ-UHFFFAOYSA-N
XLogP5.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione (CID 91231582) is 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione is CC(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is VVUIOFNSCYPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c1-13(25-21(26)17-4-2-3-5-18(17)22(25)27)14-6-8-15(9-7-14)16-10-11-20(24)19(23)12-16/h2-13H,1H3.
What are the key properties of 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione?
2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 379.82 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 91231582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).