2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C35H30F3NO2 — CID 16746332

IUPAC2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C35H30F3NO2/c1-41-29-19-15-24(16-20-29)26-9-5-10-27(21-26)30-11-6-12-31-32(30)34(40)39(22-23-7-3-2-4-8-23)33(31)25-13-17-28(18-14-25)35(36,37)38/h2-10,12-21,30-33H,11,22H2,1H3
InChIKeyNHWCGIYEVJYSNN-UHFFFAOYSA-N
MW553.62 g/mol
LogP8.44
Rot. Bonds6

About 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746332) has the molecular formula C35H30F3NO2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746332
Molecular FormulaC35H30F3NO2
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Name2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C35H30F3NO2/c1-41-29-19-15-24(16-20-29)26-9-5-10-27(21-26)30-11-6-12-31-32(30)34(40)39(22-23-7-3-2-4-8-23)33(31)25-13-17-28(18-14-25)35(36,37)38/h2-10,12-21,30-33H,11,22H2,1H3
InChIKeyNHWCGIYEVJYSNN-UHFFFAOYSA-N
XLogP8.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746332) is 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is NHWCGIYEVJYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3NO2/c1-41-29-19-15-24(16-20-29)26-9-5-10-27(21-26)30-11-6-12-31-32(30)34(40)39(22-23-7-3-2-4-8-23)33(31)25-13-17-28(18-14-25)35(36,37)38/h2-10,12-21,30-33H,11,22H2,1H3.
What are the key properties of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 553.62 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).