2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C22H16F3NO2 — CID 178119762

IUPAC2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESC#CC1CC(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C22H16F3NO2/c1-2-13-6-16(7-13)15-4-3-5-17(10-15)26-11-19-18(21(26)28)8-14(12-27)9-20(19)22(23,24)25/h1,3-5,8-10,12-13,16H,6-7,11H2
InChIKeyYQUKSMLEZQOCEQ-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.81
Rot. Bonds3

About 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 178119762) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID178119762
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESC#CC1CC(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C22H16F3NO2/c1-2-13-6-16(7-13)15-4-3-5-17(10-15)26-11-19-18(21(26)28)8-14(12-27)9-20(19)22(23,24)25/h1,3-5,8-10,12-13,16H,6-7,11H2
InChIKeyYQUKSMLEZQOCEQ-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 178119762) is 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is C#CC1CC(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)C1.
What is the InChIKey of 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is YQUKSMLEZQOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c1-2-13-6-16(7-13)15-4-3-5-17(10-15)26-11-19-18(21(26)28)8-14(12-27)9-20(19)22(23,24)25/h1,3-5,8-10,12-13,16H,6-7,11H2.
What are the key properties of 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 383.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 178119762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).