4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

C20H19NO3 — CID 4804879

IUPAC4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H19NO3/c1-13(24-18-9-6-14(12-21)10-19(18)23-2)20(22)17-8-7-15-4-3-5-16(15)11-17/h6-11,13H,3-5H2,1-2H3
InChIKeyZTZQWGOALGRCEZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.71
Rot. Bonds5

About 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (PubChem CID 4804879) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
PubChem CID4804879
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H19NO3/c1-13(24-18-9-6-14(12-21)10-19(18)23-2)20(22)17-8-7-15-4-3-5-16(15)11-17/h6-11,13H,3-5H2,1-2H3
InChIKeyZTZQWGOALGRCEZ-UHFFFAOYSA-N
XLogP3.71
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
N-[4-[(2R)-2-(4-cyano-2-methoxyphenoxy)propanoyl]phenyl]-2-methylpropanamide
CID 9459206
(2R)-2-(2,3-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7787713
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-cyclopentylpropanamide
CID 7757383
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
2-(4-cyano-2-methoxyphenoxy)-N-cyclohexylpropanamide
CID 4808213
(2R)-2-(4-acetylphenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7763733
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 7757378
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8730672
2-(4-cyano-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112203

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (CID 4804879) is 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is COc1cc(C#N)ccc1OC(C)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The InChIKey is ZTZQWGOALGRCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(24-18-9-6-14(12-21)10-19(18)23-2)20(22)17-8-7-15-4-3-5-16(15)11-17/h6-11,13H,3-5H2,1-2H3.
What are the key properties of 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is sourced from PubChem (CID 4804879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).