3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol

C21H26O4 — CID 53439651

IUPAC3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(O)cc(CCc2ccc(OC)c(O)c2CC=C(C)C)c1
InChIInChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3
InChIKeyNGQFSSVGVDXEOE-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.41
Rot. Bonds7

About 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol

3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol (PubChem CID 53439651) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol
PubChem CID53439651
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(O)cc(CCc2ccc(OC)c(O)c2CC=C(C)C)c1
InChIInChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3
InChIKeyNGQFSSVGVDXEOE-UHFFFAOYSA-N
XLogP4.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol?
The IUPAC name of 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol (CID 53439651) is 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol is COc1cc(O)cc(CCc2ccc(OC)c(O)c2CC=C(C)C)c1.
What is the InChIKey of 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol?
The InChIKey is NGQFSSVGVDXEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3.
What are the key properties of 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol?
3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol has a molecular weight of 342.44 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 53439651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).