5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile

C31H25N3O4 — CID 135202677

IUPAC5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C31H25N3O4/c1-20-10-21(2)30(13-29(20)37-18-23-11-22(14-32)16-34-17-23)38-19-25-4-3-5-26(27(25)15-33)24-6-7-28-31(12-24)36-9-8-35-28/h3-7,10-13,16-17H,8-9,18-19H2,1-2H3
InChIKeyGUVYGBARFSJRIS-UHFFFAOYSA-N
MW503.56 g/mol
LogP6.04
Rot. Bonds7

About 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135202677) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID135202677
Molecular FormulaC31H25N3O4
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C31H25N3O4/c1-20-10-21(2)30(13-29(20)37-18-23-11-22(14-32)16-34-17-23)38-19-25-4-3-5-26(27(25)15-33)24-6-7-28-31(12-24)36-9-8-35-28/h3-7,10-13,16-17H,8-9,18-19H2,1-2H3
InChIKeyGUVYGBARFSJRIS-UHFFFAOYSA-N
XLogP6.04
TPSA97.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 118434984
(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434652
5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile
CID 149364700
N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide
CID 135202514
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea
CID 146602753
7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid
CID 159421060
1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434762
5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile
CID 166973607
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid
CID 155375122
2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile
CID 144947391
5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 134231725

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile (CID 135202677) is 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is GUVYGBARFSJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-20-10-21(2)30(13-29(20)37-18-23-11-22(14-32)16-34-17-23)38-19-25-4-3-5-26(27(25)15-33)24-6-7-28-31(12-24)36-9-8-35-28/h3-7,10-13,16-17H,8-9,18-19H2,1-2H3.
What are the key properties of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 503.56 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).