2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one

C25H18Cl2F3NO2 — CID 129208793

IUPAC2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H18Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22-23,32H,14H2/b10-9+
InChIKeyQKJPVPGZSZZHFL-MDZDMXLPSA-N
MW492.32 g/mol
LogP7.00
Rot. Bonds5

About 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one

2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 129208793) has the molecular formula C25H18Cl2F3NO2 and a molecular weight of 492.32 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID129208793
Molecular FormulaC25H18Cl2F3NO2
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H18Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22-23,32H,14H2/b10-9+
InChIKeyQKJPVPGZSZZHFL-MDZDMXLPSA-N
XLogP7.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.32
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one (CID 129208793) is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is QKJPVPGZSZZHFL-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22-23,32H,14H2/b10-9+.
What are the key properties of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one?
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 492.32 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 129208793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).