2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol

C27H21F3N2O2 — CID 54064308

IUPAC2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
SMILESCn1c(O)c2c(c1O)C(C=Cc1ccc(-c3cccc(C(F)(F)F)c3)cn1)c1ccccc1C2
InChIInChI=1S/C27H21F3N2O2/c1-32-25(33)23-14-17-5-2-3-8-21(17)22(24(23)26(32)34)12-11-20-10-9-18(15-31-20)16-6-4-7-19(13-16)27(28,29)30/h2-13,15,22,33-34H,14H2,1H3
InChIKeyMBWMWYCJXGPWKP-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.27
Rot. Bonds3

About 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol

2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol (PubChem CID 54064308) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
PubChem CID54064308
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
SMILESCn1c(O)c2c(c1O)C(C=Cc1ccc(-c3cccc(C(F)(F)F)c3)cn1)c1ccccc1C2
InChIInChI=1S/C27H21F3N2O2/c1-32-25(33)23-14-17-5-2-3-8-21(17)22(24(23)26(32)34)12-11-20-10-9-18(15-31-20)16-6-4-7-19(13-16)27(28,29)30/h2-13,15,22,33-34H,14H2,1H3
InChIKeyMBWMWYCJXGPWKP-UHFFFAOYSA-N
XLogP6.27
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol with MolForge

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Related Compounds

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CID 89401337
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6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol?
The IUPAC name of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol (CID 54064308) is 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol.
What is the SMILES notation for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol?
The canonical SMILES for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol is Cn1c(O)c2c(c1O)C(C=Cc1ccc(-c3cccc(C(F)(F)F)c3)cn1)c1ccccc1C2.
What is the InChIKey of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol?
The InChIKey is MBWMWYCJXGPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c1-32-25(33)23-14-17-5-2-3-8-21(17)22(24(23)26(32)34)12-11-20-10-9-18(15-31-20)16-6-4-7-19(13-16)27(28,29)30/h2-13,15,22,33-34H,14H2,1H3.
What are the key properties of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol?
2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol has a molecular weight of 462.47 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol is sourced from PubChem (CID 54064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).