1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione

C30H22F3NO3 — CID 52942909

IUPAC1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C30H22F3NO3/c31-30(32,33)26-9-5-4-8-23(26)16-17-37-24-14-15-27-25(18-24)28(35)29(36)34(27)19-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-15,18H,16-17,19H2
InChIKeyWLQZARPVKFLARS-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.72
Rot. Bonds7

About 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione

1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione (PubChem CID 52942909) has the molecular formula C30H22F3NO3 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione
PubChem CID52942909
Molecular FormulaC30H22F3NO3
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C30H22F3NO3/c31-30(32,33)26-9-5-4-8-23(26)16-17-37-24-14-15-27-25(18-24)28(35)29(36)34(27)19-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-15,18H,16-17,19H2
InChIKeyWLQZARPVKFLARS-UHFFFAOYSA-N
XLogP6.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione?
The IUPAC name of 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione (CID 52942909) is 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione.
What is the SMILES notation for 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione?
The canonical SMILES for 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccccc3C(F)(F)F)cc21.
What is the InChIKey of 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione?
The InChIKey is WLQZARPVKFLARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO3/c31-30(32,33)26-9-5-4-8-23(26)16-17-37-24-14-15-27-25(18-24)28(35)29(36)34(27)19-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-15,18H,16-17,19H2.
What are the key properties of 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione?
1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione has a molecular weight of 501.50 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione is sourced from PubChem (CID 52942909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).