4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile

C20H20N2O3 — CID 110448305

IUPAC4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(c1ccc(OC(C)(C)C)cc1)C2C#N
InChIInChI=1S/C20H20N2O3/c1-20(2,3)25-14-10-8-13(9-11-14)22-16(12-21)15-6-5-7-17(24-4)18(15)19(22)23/h5-11,16H,1-4H3
InChIKeyJNBZTYLQLPWJTR-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.10
Rot. Bonds3

About 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile

4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448305) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448305
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(c1ccc(OC(C)(C)C)cc1)C2C#N
InChIInChI=1S/C20H20N2O3/c1-20(2,3)25-14-10-8-13(9-11-14)22-16(12-21)15-6-5-7-17(24-4)18(15)19(22)23/h5-11,16H,1-4H3
InChIKeyJNBZTYLQLPWJTR-UHFFFAOYSA-N
XLogP4.10
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448810
(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
CID 122390211
(3R)-3-hydroxy-7-methoxy-2-methyl-3H-isoindol-1-one
CID 820535
4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448294
(2,6-dimethoxyphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 141016567
2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448100
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58365848
4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448506
2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448104
2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448484

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448305) is 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1cccc2c1C(=O)N(c1ccc(OC(C)(C)C)cc1)C2C#N.
What is the InChIKey of 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JNBZTYLQLPWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2,3)25-14-10-8-13(9-11-14)22-16(12-21)15-6-5-7-17(24-4)18(15)19(22)23/h5-11,16H,1-4H3.
What are the key properties of 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 336.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).