4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one

C20H18FNO — CID 134189096

IUPAC4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one
SMILESC=c1c2ccccc2c(=C)n1C(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO/c1-13(23)12-20(16-8-10-17(21)11-9-16)22-14(2)18-6-4-5-7-19(18)15(22)3/h4-11,20H,2-3,12H2,1H3
InChIKeyXATHRQATZNUCQJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.17
Rot. Bonds4

About 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one

4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one (PubChem CID 134189096) has the molecular formula C20H18FNO and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one
PubChem CID134189096
Molecular FormulaC20H18FNO
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one
SMILESC=c1c2ccccc2c(=C)n1C(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO/c1-13(23)12-20(16-8-10-17(21)11-9-16)22-14(2)18-6-4-5-7-19(18)15(22)3/h4-11,20H,2-3,12H2,1H3
InChIKeyXATHRQATZNUCQJ-UHFFFAOYSA-N
XLogP3.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one?
The IUPAC name of 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one (CID 134189096) is 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one.
What is the SMILES notation for 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one?
The canonical SMILES for 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one is C=c1c2ccccc2c(=C)n1C(CC(C)=O)c1ccc(F)cc1.
What is the InChIKey of 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one?
The InChIKey is XATHRQATZNUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO/c1-13(23)12-20(16-8-10-17(21)11-9-16)22-14(2)18-6-4-5-7-19(18)15(22)3/h4-11,20H,2-3,12H2,1H3.
What are the key properties of 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one?
4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one has a molecular weight of 307.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 134189096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).