2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione

C27H21ClF3NO2 — CID 134217790

IUPAC2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3NO2/c1-16-11-20(14-21(28)12-16)24(27(29,30)31)10-8-18-7-9-19(17(2)13-18)15-32-25(33)22-5-3-4-6-23(22)26(32)34/h3-14,24H,15H2,1-2H3/b10-8+
InChIKeyAQXNLAHUOGKOEY-CSKARUKUSA-N
MW483.92 g/mol
LogP7.11
Rot. Bonds5

About 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione

2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione (PubChem CID 134217790) has the molecular formula C27H21ClF3NO2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
PubChem CID134217790
Molecular FormulaC27H21ClF3NO2
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3NO2/c1-16-11-20(14-21(28)12-16)24(27(29,30)31)10-8-18-7-9-19(17(2)13-18)15-32-25(33)22-5-3-4-6-23(22)26(32)34/h3-14,24H,15H2,1-2H3/b10-8+
InChIKeyAQXNLAHUOGKOEY-CSKARUKUSA-N
XLogP7.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione (CID 134217790) is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione is Cc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The InChIKey is AQXNLAHUOGKOEY-CSKARUKUSA-N. The full InChI is InChI=1S/C27H21ClF3NO2/c1-16-11-20(14-21(28)12-16)24(27(29,30)31)10-8-18-7-9-19(17(2)13-18)15-32-25(33)22-5-3-4-6-23(22)26(32)34/h3-14,24H,15H2,1-2H3/b10-8+.
What are the key properties of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione has a molecular weight of 483.92 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134217790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).