5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one

C22H22F3NO4 — CID 163221606

IUPAC5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one
SMILESC=Cc1c(OC)cc2c(c1OCOC)CN(CCc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H22F3NO4/c1-4-16-19(29-3)11-17-18(20(16)30-13-28-2)12-26(21(17)27)10-9-14-5-7-15(8-6-14)22(23,24)25/h4-8,11H,1,9-10,12-13H2,2-3H3
InChIKeyAQEOWUFHSHAXNI-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.54
Rot. Bonds8

About 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one

5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one (PubChem CID 163221606) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one
PubChem CID163221606
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one
SMILESC=Cc1c(OC)cc2c(c1OCOC)CN(CCc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H22F3NO4/c1-4-16-19(29-3)11-17-18(20(16)30-13-28-2)12-26(21(17)27)10-9-14-5-7-15(8-6-14)22(23,24)25/h4-8,11H,1,9-10,12-13H2,2-3H3
InChIKeyAQEOWUFHSHAXNI-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one (CID 163221606) is 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one is C=Cc1c(OC)cc2c(c1OCOC)CN(CCc1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one?
The InChIKey is AQEOWUFHSHAXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-4-16-19(29-3)11-17-18(20(16)30-13-28-2)12-26(21(17)27)10-9-14-5-7-15(8-6-14)22(23,24)25/h4-8,11H,1,9-10,12-13H2,2-3H3.
What are the key properties of 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one?
5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one has a molecular weight of 421.42 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 163221606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).