3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine

C25H25NO4 — CID 138632257

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine
SMILESCOc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1C
InChIInChI=1S/C25H25NO4/c1-16-20(6-5-18-11-23(27-3)17(2)24(12-18)28-4)14-26-15-21(16)19-7-8-22-25(13-19)30-10-9-29-22/h5-8,11-15H,9-10H2,1-4H3/b6-5+
InChIKeyUNUPOHALRGFJFT-AATRIKPKSA-N
MW403.48 g/mol
LogP5.32
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine (PubChem CID 138632257) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine
PubChem CID138632257
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine
SMILESCOc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1C
InChIInChI=1S/C25H25NO4/c1-16-20(6-5-18-11-23(27-3)17(2)24(12-18)28-4)14-26-15-21(16)19-7-8-22-25(13-19)30-10-9-29-22/h5-8,11-15H,9-10H2,1-4H3/b6-5+
InChIKeyUNUPOHALRGFJFT-AATRIKPKSA-N
XLogP5.32
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine with MolForge

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Related Compounds

[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid
CID 145435787
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
CID 138632552
4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
CID 138632484
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 2127477
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
CID 138606892
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 155375209
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-N-methylbenzamide
CID 39741115
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
CID 164566427
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
4-[2-(3,5-dimethoxy-4-methylphenyl)ethenyl]phenol
CID 152550506
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine (CID 138632257) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine is COc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1C.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine?
The InChIKey is UNUPOHALRGFJFT-AATRIKPKSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-20(6-5-18-11-23(27-3)17(2)24(12-18)28-4)14-26-15-21(16)19-7-8-22-25(13-19)30-10-9-29-22/h5-8,11-15H,9-10H2,1-4H3/b6-5+.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine has a molecular weight of 403.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine is sourced from PubChem (CID 138632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).