3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine

C26H34N2O4 — CID 10181641

IUPAC3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCOc1c(OC)cc(/C=C/c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C26H34N2O4/c1-5-14-28(15-6-2)16-9-17-31-26-23(29-3)18-20(19-24(26)30-4)12-13-25-27-21-10-7-8-11-22(21)32-25/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3/b13-12+
InChIKeyZAIAIJSWYZXNCO-OUKQBFOZSA-N
MW438.57 g/mol
LogP5.91
Rot. Bonds13

About 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine

3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine (PubChem CID 10181641) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine
PubChem CID10181641
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCOc1c(OC)cc(/C=C/c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C26H34N2O4/c1-5-14-28(15-6-2)16-9-17-31-26-23(29-3)18-20(19-24(26)30-4)12-13-25-27-21-10-7-8-11-22(21)32-25/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3/b13-12+
InChIKeyZAIAIJSWYZXNCO-OUKQBFOZSA-N
XLogP5.91
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine with MolForge

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Related Compounds

4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine
CID 18435645
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 2729280
5-phenyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 6006710
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
2-[(Z)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 97433353
4-[(Z)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 136810517
2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
CID 57286159
2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-benzoxazole
CID 6213131
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
3-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-N,N-dipropylpropan-1-amine
CID 67859793
2-[8-(2,6-dimethoxyphenoxy)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenoxy)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine?
The IUPAC name of 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine (CID 10181641) is 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine.
What is the SMILES notation for 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine?
The canonical SMILES for 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine is CCCN(CCC)CCCOc1c(OC)cc(/C=C/c2nc3ccccc3o2)cc1OC.
What is the InChIKey of 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine?
The InChIKey is ZAIAIJSWYZXNCO-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-5-14-28(15-6-2)16-9-17-31-26-23(29-3)18-20(19-24(26)30-4)12-13-25-27-21-10-7-8-11-22(21)32-25/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3/b13-12+.
What are the key properties of 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine?
3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine has a molecular weight of 438.57 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethoxyphenoxy]-N,N-dipropylpropan-1-amine is sourced from PubChem (CID 10181641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).