1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone

C24H20F3NO2 — CID 58245959

IUPAC1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(OCc2ccccc2)c(C(F)(F)F)cc1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H20F3NO2/c1-16-11-22(30-15-17-7-3-2-4-8-17)21(24(25,26)27)12-20(16)23(29)28-13-18-9-5-6-10-19(18)14-28/h2-12H,13-15H2,1H3
InChIKeyZUZPQFGLVWRZAW-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.75
Rot. Bonds4

About 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone

1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 58245959) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID58245959
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Name1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(OCc2ccccc2)c(C(F)(F)F)cc1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H20F3NO2/c1-16-11-22(30-15-17-7-3-2-4-8-17)21(24(25,26)27)12-20(16)23(29)28-13-18-9-5-6-10-19(18)14-28/h2-12H,13-15H2,1H3
InChIKeyZUZPQFGLVWRZAW-UHFFFAOYSA-N
XLogP5.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone (CID 58245959) is 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone is Cc1cc(OCc2ccccc2)c(C(F)(F)F)cc1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZUZPQFGLVWRZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-16-11-22(30-15-17-7-3-2-4-8-17)21(24(25,26)27)12-20(16)23(29)28-13-18-9-5-6-10-19(18)14-28/h2-12H,13-15H2,1H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone?
1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 411.42 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58245959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).