4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol

C21H23NO2 — CID 89221167

IUPAC4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol
SMILESC=C/C=C(\C=C/N)[C@](C)(c1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO2/c1-4-5-16(14-15-22)21(2,17-6-10-19(23)11-7-17)18-8-12-20(24-3)13-9-18/h4-15,23H,1,22H2,2-3H3/b15-14-,16-5+/t21-/m1/s1
InChIKeyPFOWMWWEWQUNOS-SOTBDYJISA-N
MW321.42 g/mol
LogP4.29
Rot. Bonds6

About 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol

4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol (PubChem CID 89221167) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol
PubChem CID89221167
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol
SMILESC=C/C=C(\C=C/N)[C@](C)(c1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO2/c1-4-5-16(14-15-22)21(2,17-6-10-19(23)11-7-17)18-8-12-20(24-3)13-9-18/h4-15,23H,1,22H2,2-3H3/b15-14-,16-5+/t21-/m1/s1
InChIKeyPFOWMWWEWQUNOS-SOTBDYJISA-N
XLogP4.29
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
4-[2-(4-methoxyphenyl)butan-2-yl]phenol
CID 57308830
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propyl]phenol
CID 22051947
methane;4-methoxyphenol
CID 159494332
(2E)-2-ethenyl-1-(4-methoxyphenyl)-N-methyl-1-phenylpenta-2,4-dien-1-amine
CID 176716504
bis(4-methoxyphenol);zirconium(2+);dichloride
CID 172849740
(2E)-1-(4-methoxyphenyl)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;pentane
CID 144938327
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-4-[2-(4-methoxyphenyl)butan-2-yl]benzene
CID 143671563
buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 144595651
4-[2-[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-dimethylsilyl]oxyphenyl]propan-2-yl]phenol
CID 140743150

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol?
The IUPAC name of 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol (CID 89221167) is 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol?
The canonical SMILES for 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol is C=C/C=C(\C=C/N)[C@](C)(c1ccc(O)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol?
The InChIKey is PFOWMWWEWQUNOS-SOTBDYJISA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-5-16(14-15-22)21(2,17-6-10-19(23)11-7-17)18-8-12-20(24-3)13-9-18/h4-15,23H,1,22H2,2-3H3/b15-14-,16-5+/t21-/m1/s1.
What are the key properties of 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol?
4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol has a molecular weight of 321.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3E)-3-[(Z)-2-aminoethenyl]-2-(4-methoxyphenyl)hexa-3,5-dien-2-yl]phenol is sourced from PubChem (CID 89221167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).