2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione

C27H18F6N2O5 — CID 163966398

IUPAC2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione
SMILESCc1cc(C(c2ccc(O)c(N3Cc4cc5c(cc4C3=O)C(=O)N(C)C5=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C27H18F6N2O5/c1-12-7-14(3-5-20(12)36)25(26(28,29)30,27(31,32)33)15-4-6-21(37)19(9-15)35-11-13-8-17-18(10-16(13)24(35)40)23(39)34(2)22(17)38/h3-10,36-37H,11H2,1-2H3
InChIKeySMDZHGKWLZTRNX-UHFFFAOYSA-N
MW564.44 g/mol
LogP5.20
Rot. Bonds3

About 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione

2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione (PubChem CID 163966398) has the molecular formula C27H18F6N2O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione.

Molecular Properties

Compound Name2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione
PubChem CID163966398
Molecular FormulaC27H18F6N2O5
Molecular Weight564.44 g/mol
Exact Mass564.11
IUPAC Name2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione
SMILESCc1cc(C(c2ccc(O)c(N3Cc4cc5c(cc4C3=O)C(=O)N(C)C5=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C27H18F6N2O5/c1-12-7-14(3-5-20(12)36)25(26(28,29)30,27(31,32)33)15-4-6-21(37)19(9-15)35-11-13-8-17-18(10-16(13)24(35)40)23(39)34(2)22(17)38/h3-10,36-37H,11H2,1-2H3
InChIKeySMDZHGKWLZTRNX-UHFFFAOYSA-N
XLogP5.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione?
The IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione (CID 163966398) is 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione.
What is the SMILES notation for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione?
The canonical SMILES for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione is Cc1cc(C(c2ccc(O)c(N3Cc4cc5c(cc4C3=O)C(=O)N(C)C5=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione?
The InChIKey is SMDZHGKWLZTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O5/c1-12-7-14(3-5-20(12)36)25(26(28,29)30,27(31,32)33)15-4-6-21(37)19(9-15)35-11-13-8-17-18(10-16(13)24(35)40)23(39)34(2)22(17)38/h3-10,36-37H,11H2,1-2H3.
What are the key properties of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione?
2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione has a molecular weight of 564.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-3H-pyrrolo[3,4-f]isoindole-1,5,7-trione is sourced from PubChem (CID 163966398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).