4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile

C21H22FNO3 — CID 144638154

IUPAC4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1cc(Oc2ccc(F)c3c2CCC3)ccc1C#N
InChIInChI=1S/C21H22FNO3/c1-21(2,24)10-11-25-20-12-15(7-6-14(20)13-23)26-19-9-8-18(22)16-4-3-5-17(16)19/h6-9,12,24H,3-5,10-11H2,1-2H3
InChIKeyXDHDBUNUHOGFSP-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.52
Rot. Bonds6

About 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile

4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile (PubChem CID 144638154) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile
PubChem CID144638154
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1cc(Oc2ccc(F)c3c2CCC3)ccc1C#N
InChIInChI=1S/C21H22FNO3/c1-21(2,24)10-11-25-20-12-15(7-6-14(20)13-23)26-19-9-8-18(22)16-4-3-5-17(16)19/h6-9,12,24H,3-5,10-11H2,1-2H3
InChIKeyXDHDBUNUHOGFSP-UHFFFAOYSA-N
XLogP4.52
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylphenoxy]-2-methylbutan-2-ol
CID 126703246
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
5-[6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-2-methylpentan-2-ol
CID 126703230
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 144638167
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90199432
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol
CID 144638104
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzonitrile
CID 81305874
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The IUPAC name of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile (CID 144638154) is 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile.
What is the SMILES notation for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The canonical SMILES for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile is CC(C)(O)CCOc1cc(Oc2ccc(F)c3c2CCC3)ccc1C#N.
What is the InChIKey of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The InChIKey is XDHDBUNUHOGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-21(2,24)10-11-25-20-12-15(7-6-14(20)13-23)26-19-9-8-18(22)16-4-3-5-17(16)19/h6-9,12,24H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile has a molecular weight of 355.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(3-hydroxy-3-methylbutoxy)benzonitrile is sourced from PubChem (CID 144638154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).