4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol

C16H18O4 — CID 174965052

IUPAC4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
SMILESCOc1ccc(C(C)c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C16H18O4/c1-10(11-4-6-13(17)14(18)8-11)12-5-7-15(19-2)16(9-12)20-3/h4-10,17-18H,1-3H3
InChIKeyGMYCHEDBBZPKFD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.27
Rot. Bonds4

About 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol

4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 174965052) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
PubChem CID174965052
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
SMILESCOc1ccc(C(C)c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C16H18O4/c1-10(11-4-6-13(17)14(18)8-11)12-5-7-15(19-2)16(9-12)20-3/h4-10,17-18H,1-3H3
InChIKeyGMYCHEDBBZPKFD-UHFFFAOYSA-N
XLogP3.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-[1-(4-methylphenyl)ethyl]benzene
CID 57200665
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
4-[(1R)-1-aminoethyl]-2-methoxyphenol
CID 42282043
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-[(1S)-1-aminoethyl]-2-methoxyphenol;hydrochloride
CID 171222640
4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol
CID 18764779
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 6921093
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol (CID 174965052) is 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol is COc1ccc(C(C)c2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol?
The InChIKey is GMYCHEDBBZPKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(11-4-6-13(17)14(18)8-11)12-5-7-15(19-2)16(9-12)20-3/h4-10,17-18H,1-3H3.
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol?
4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 274.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 174965052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).