3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile

C34H20F4N2O5 — CID 163788871

IUPAC3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CCC3=O)c1.N#Cc1cc(F)cc(Oc2ccc3c(c2C=O)CCC3=O)c1
InChIInChI=1S/C17H10F3NO2.C17H10FNO3/c18-10-5-9(8-21)6-11(7-10)23-15-4-2-12-13(1-3-14(12)22)16(15)17(19)20;18-11-5-10(8-19)6-12(7-11)22-17-4-2-14-13(15(17)9-20)1-3-16(14)21/h2,4-7,17H,1,3H2;2,4-7,9H,1,3H2
InChIKeyMUYFTYBJRMBLTD-UHFFFAOYSA-N
MW612.54 g/mol
LogP7.99
Rot. Bonds6

About 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile

3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile (PubChem CID 163788871) has the molecular formula C34H20F4N2O5 and a molecular weight of 612.54 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
PubChem CID163788871
Molecular FormulaC34H20F4N2O5
Molecular Weight612.54 g/mol
Exact Mass612.13
IUPAC Name3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CCC3=O)c1.N#Cc1cc(F)cc(Oc2ccc3c(c2C=O)CCC3=O)c1
InChIInChI=1S/C17H10F3NO2.C17H10FNO3/c18-10-5-9(8-21)6-11(7-10)23-15-4-2-12-13(1-3-14(12)22)16(15)17(19)20;18-11-5-10(8-19)6-12(7-11)22-17-4-2-14-13(15(17)9-20)1-3-16(14)21/h2,4-7,17H,1,3H2;2,4-7,9H,1,3H2
InChIKeyMUYFTYBJRMBLTD-UHFFFAOYSA-N
XLogP7.99
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
CID 146662701
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
CID 142287090
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308
(4-tert-butyl-2,6-dimethylphenyl)-trifluoro-λ4-sulfane;4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2,3-dihydroinden-1-one;3-[[4-(difluoromethyl)-1,1,2-trifluoro-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile
CID 163958335
3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
CID 159402619
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
CID 156588551
CID 156588551
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 170565153

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile?
The IUPAC name of 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile (CID 163788871) is 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile?
The canonical SMILES for 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile is N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CCC3=O)c1.N#Cc1cc(F)cc(Oc2ccc3c(c2C=O)CCC3=O)c1.
What is the InChIKey of 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile?
The InChIKey is MUYFTYBJRMBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2.C17H10FNO3/c18-10-5-9(8-21)6-11(7-10)23-15-4-2-12-13(1-3-14(12)22)16(15)17(19)20;18-11-5-10(8-19)6-12(7-11)22-17-4-2-14-13(15(17)9-20)1-3-16(14)21/h2,4-7,17H,1,3H2;2,4-7,9H,1,3H2.
What are the key properties of 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile?
3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile has a molecular weight of 612.54 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile is sourced from PubChem (CID 163788871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).