1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

C25H20F3NO4 — CID 45281804

IUPAC1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCCCOc1ccc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cc1
InChIInChI=1S/C25H20F3NO4/c1-2-13-32-19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-29-22-12-11-20(33-25(26,27)28)14-21(22)23(30)24(29)31/h3-12,14H,2,13,15H2,1H3
InChIKeyQDUDQCJFJFTWHC-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.77
Rot. Bonds7

About 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 45281804) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID45281804
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCCCOc1ccc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cc1
InChIInChI=1S/C25H20F3NO4/c1-2-13-32-19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-29-22-12-11-20(33-25(26,27)28)14-21(22)23(30)24(29)31/h3-12,14H,2,13,15H2,1H3
InChIKeyQDUDQCJFJFTWHC-UHFFFAOYSA-N
XLogP5.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 45281804) is 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione is CCCOc1ccc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cc1.
What is the InChIKey of 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is QDUDQCJFJFTWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-2-13-32-19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-29-22-12-11-20(33-25(26,27)28)14-21(22)23(30)24(29)31/h3-12,14H,2,13,15H2,1H3.
What are the key properties of 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 455.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-propoxyphenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 45281804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).