2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol

C32H34O8 — CID 172870659

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
SMILESCOc1ccc(CCc2cc(O)c(-c3cc(O)c(CCc4ccc(OC)c(OC)c4)cc3O)cc2O)cc1OC
InChIInChI=1S/C32H34O8/c1-37-29-11-7-19(13-31(29)39-3)5-9-21-15-27(35)23(17-25(21)33)24-18-26(34)22(16-28(24)36)10-6-20-8-12-30(38-2)32(14-20)40-4/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3
InChIKeyDLRMLEFONRDXMO-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.78
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol

2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol (PubChem CID 172870659) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
PubChem CID172870659
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
SMILESCOc1ccc(CCc2cc(O)c(-c3cc(O)c(CCc4ccc(OC)c(OC)c4)cc3O)cc2O)cc1OC
InChIInChI=1S/C32H34O8/c1-37-29-11-7-19(13-31(29)39-3)5-9-21-15-27(35)23(17-25(21)33)24-18-26(34)22(16-28(24)36)10-6-20-8-12-30(38-2)32(14-20)40-4/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3
InChIKeyDLRMLEFONRDXMO-UHFFFAOYSA-N
XLogP5.78
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
4-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465876
2-[2-(3,5-dimethoxyphenyl)ethyl]-5-[4-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870651
4,5-dimethoxy-2-(2-phenylethyl)phenol
CID 174923457
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzene
CID 54567492
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805
4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol
CID 172870660
2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridin-3-ol
CID 1204262
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol (CID 172870659) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol is COc1ccc(CCc2cc(O)c(-c3cc(O)c(CCc4ccc(OC)c(OC)c4)cc3O)cc2O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol?
The InChIKey is DLRMLEFONRDXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8/c1-37-29-11-7-19(13-31(29)39-3)5-9-21-15-27(35)23(17-25(21)33)24-18-26(34)22(16-28(24)36)10-6-20-8-12-30(38-2)32(14-20)40-4/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol?
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol has a molecular weight of 546.62 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol is sourced from PubChem (CID 172870659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).