2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile

C24H21NO4 — CID 135202650

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1O
InChIInChI=1S/C24H21NO4/c1-15-10-16(2)23(12-21(15)26)29-14-18-4-3-5-19(20(18)13-25)17-6-7-22-24(11-17)28-9-8-27-22/h3-7,10-12,26H,8-9,14H2,1-2H3
InChIKeyBIDUXRAXTXJBMX-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.90
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile (PubChem CID 135202650) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
PubChem CID135202650
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1O
InChIInChI=1S/C24H21NO4/c1-15-10-16(2)23(12-21(15)26)29-14-18-4-3-5-19(20(18)13-25)17-6-7-22-24(11-17)28-9-8-27-22/h3-7,10-12,26H,8-9,14H2,1-2H3
InChIKeyBIDUXRAXTXJBMX-UHFFFAOYSA-N
XLogP4.90
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile (CID 135202650) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile is Cc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile?
The InChIKey is BIDUXRAXTXJBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-15-10-16(2)23(12-21(15)26)29-14-18-4-3-5-19(20(18)13-25)17-6-7-22-24(11-17)28-9-8-27-22/h3-7,10-12,26H,8-9,14H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 135202650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).