[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid

C28H32N2O7 — CID 145435787

IUPAC[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid
SMILESCOc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CN.O=C(O)CCO
InChIInChI=1S/C25H26N2O4.C3H6O3/c1-16-19(5-4-17-10-23(28-2)20(13-26)24(11-17)29-3)14-27-15-21(16)18-6-7-22-25(12-18)31-9-8-30-22;4-2-1-3(5)6/h4-7,10-12,14-15H,8-9,13,26H2,1-3H3;4H,1-2H2,(H,5,6)/b5-4+;
InChIKeyZUBLKHNYWPCRNJ-FXRZFVDSSA-N
MW508.57 g/mol
LogP3.93
Rot. Bonds8

About [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid

[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid (PubChem CID 145435787) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid.

Molecular Properties

Compound Name[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid
PubChem CID145435787
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid
SMILESCOc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CN.O=C(O)CCO
InChIInChI=1S/C25H26N2O4.C3H6O3/c1-16-19(5-4-17-10-23(28-2)20(13-26)24(11-17)29-3)14-27-15-21(16)18-6-7-22-25(12-18)31-9-8-30-22;4-2-1-3(5)6/h4-7,10-12,14-15H,8-9,13,26H2,1-3H3;4H,1-2H2,(H,5,6)/b5-4+;
InChIKeyZUBLKHNYWPCRNJ-FXRZFVDSSA-N
XLogP3.93
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine
CID 138632257
4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
CID 138632484
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
CID 167983424
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
CID 138632552
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
CID 160905765
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
CID 138606892
(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid?
The IUPAC name of [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) is [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid.
What is the SMILES notation for [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid?
The canonical SMILES for [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid is COc1cc(/C=C/c2cncc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CN.O=C(O)CCO.
What is the InChIKey of [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid?
The InChIKey is ZUBLKHNYWPCRNJ-FXRZFVDSSA-N. The full InChI is InChI=1S/C25H26N2O4.C3H6O3/c1-16-19(5-4-17-10-23(28-2)20(13-26)24(11-17)29-3)14-27-15-21(16)18-6-7-22-25(12-18)31-9-8-30-22;4-2-1-3(5)6/h4-7,10-12,14-15H,8-9,13,26H2,1-3H3;4H,1-2H2,(H,5,6)/b5-4+;.
What are the key properties of [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid?
[4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid has a molecular weight of 508.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-pyridinyl]ethenyl]-2,6-dimethoxyphenyl]methanamine;3-hydroxypropanoic acid is sourced from PubChem (CID 145435787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).