3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol

C21H25NO3 — CID 156540053

IUPAC3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(/C=C/c2cc(O)cc(OC)c2CC=C(C)C)ccc1N
InChIInChI=1S/C21H25NO3/c1-14(2)5-9-18-16(12-17(23)13-20(18)24-3)8-6-15-7-10-19(22)21(11-15)25-4/h5-8,10-13,23H,9,22H2,1-4H3/b8-6+
InChIKeyISXIOEVOAUFSNU-SOFGYWHQSA-N
MW339.44 g/mol
LogP4.67
Rot. Bonds6

About 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol

3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol (PubChem CID 156540053) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
PubChem CID156540053
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(/C=C/c2cc(O)cc(OC)c2CC=C(C)C)ccc1N
InChIInChI=1S/C21H25NO3/c1-14(2)5-9-18-16(12-17(23)13-20(18)24-3)8-6-15-7-10-19(22)21(11-15)25-4/h5-8,10-13,23H,9,22H2,1-4H3/b8-6+
InChIKeyISXIOEVOAUFSNU-SOFGYWHQSA-N
XLogP4.67
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
CID 78078052
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
2-amino-N-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyphenyl]acetamide
CID 156540049
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
CID 160712889
2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
CID 156540031
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
4-[(E)-but-1-enyl]-2-methoxyaniline
CID 170101265
5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
CID 86342922
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 5281724
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol?
The IUPAC name of 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol (CID 156540053) is 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol is COc1cc(/C=C/c2cc(O)cc(OC)c2CC=C(C)C)ccc1N.
What is the InChIKey of 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol?
The InChIKey is ISXIOEVOAUFSNU-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)5-9-18-16(12-17(23)13-20(18)24-3)8-6-15-7-10-19(22)21(11-15)25-4/h5-8,10-13,23H,9,22H2,1-4H3/b8-6+.
What are the key properties of 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol?
3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol has a molecular weight of 339.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 156540053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).