2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C27H19F3N2O6 — CID 58104677

IUPAC2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(C)(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C27H19F3N2O6/c1-12-8-13(4-6-20(12)33)26(2,27(28,29)30)14-5-7-21(34)19(9-14)32-24(37)17-10-15-16(11-18(17)25(32)38)23(36)31(3)22(15)35/h4-11,33-34H,1-3H3
InChIKeyAONYLTYETBHAQW-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.03
Rot. Bonds3

About 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58104677) has the molecular formula C27H19F3N2O6 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58104677
Molecular FormulaC27H19F3N2O6
Molecular Weight524.45 g/mol
Exact Mass524.12
IUPAC Name2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(C)(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C27H19F3N2O6/c1-12-8-13(4-6-20(12)33)26(2,27(28,29)30)14-5-7-21(34)19(9-14)32-24(37)17-10-15-16(11-18(17)25(32)38)23(36)31(3)22(15)35/h4-11,33-34H,1-3H3
InChIKeyAONYLTYETBHAQW-UHFFFAOYSA-N
XLogP3.03
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58104677) is 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1cc(C(C)(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1O.
What is the InChIKey of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is AONYLTYETBHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O6/c1-12-8-13(4-6-20(12)33)26(2,27(28,29)30)14-5-7-21(34)19(9-14)32-24(37)17-10-15-16(11-18(17)25(32)38)23(36)31(3)22(15)35/h4-11,33-34H,1-3H3.
What are the key properties of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 524.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58104677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).