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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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).