5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C39H32F3NO3 — CID 145193720

IUPAC5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCCCCCc1ccc(-c2c3c(c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4)c2-c2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C39H32F3NO3/c1-3-4-6-9-24-12-14-26(15-13-24)33-32(28-18-22-30(46-2)23-19-28)31(25-10-7-5-8-11-25)34(36-35(33)37(44)43-38(36)45)27-16-20-29(21-17-27)39(40,41)42/h5,7-8,10-23H,3-4,6,9H2,1-2H3,(H,43,44,45)
InChIKeyHEASODCMSYMHAX-UHFFFAOYSA-N
MW619.68 g/mol
LogP10.00
Rot. Bonds9

About 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 145193720) has the molecular formula C39H32F3NO3 and a molecular weight of 619.68 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID145193720
Molecular FormulaC39H32F3NO3
Molecular Weight619.68 g/mol
Exact Mass619.23
IUPAC Name5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCCCCCc1ccc(-c2c3c(c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4)c2-c2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C39H32F3NO3/c1-3-4-6-9-24-12-14-26(15-13-24)33-32(28-18-22-30(46-2)23-19-28)31(25-10-7-5-8-11-25)34(36-35(33)37(44)43-38(36)45)27-16-20-29(21-17-27)39(40,41)42/h5,7-8,10-23H,3-4,6,9H2,1-2H3,(H,43,44,45)
InChIKeyHEASODCMSYMHAX-UHFFFAOYSA-N
XLogP10.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746332
8-Methoxy-4-methylbenzo[e]isoindole-1,3-dione
CID 45484141
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
2-Dodecyl-8,11-dimethoxy-7,12-bis(4-(trifluoromethyl)phenyl)-4,5,14,15-tetrahydro-1h-dinaphtho[2,1-e:1',2'-g]isoindole-1,3(2h)-dione
CID 129892631
5-(4-Tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 162406327
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 162410829
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methoxyphenyl)-2H-isoindol-1-one
CID 162410838
(3S)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 176437827
(3S)-3-(difluoromethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 176437831
Bpi-P-omeph
CID 162341978
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11495064
5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11532584

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 145193720) is 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CCCCCc1ccc(-c2c3c(c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4)c2-c2ccc(OC)cc2)C(=O)NC3=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is HEASODCMSYMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F3NO3/c1-3-4-6-9-24-12-14-26(15-13-24)33-32(28-18-22-30(46-2)23-19-28)31(25-10-7-5-8-11-25)34(36-35(33)37(44)43-38(36)45)27-16-20-29(21-17-27)39(40,41)42/h5,7-8,10-23H,3-4,6,9H2,1-2H3,(H,43,44,45).
What are the key properties of 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 619.68 g/mol, XLogP of 10.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-(4-pentylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 145193720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).