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

C32H34O8 — CID 172870660

IUPAC4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol
SMILESCOc1cc(-c2cc(OC)c(CCc3ccc(O)c(O)c3)cc2OC)c(OC)cc1CCc1ccc(O)c(O)c1
InChIInChI=1S/C32H34O8/c1-37-29-17-23(31(39-3)15-21(29)9-5-19-7-11-25(33)27(35)13-19)24-18-30(38-2)22(16-32(24)40-4)10-6-20-8-12-26(34)28(36)14-20/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3
InChIKeyRPLFPUVIIUQZJB-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.78
Rot. Bonds11

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

4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol (PubChem CID 172870660) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol
PubChem CID172870660
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Name4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol
SMILESCOc1cc(-c2cc(OC)c(CCc3ccc(O)c(O)c3)cc2OC)c(OC)cc1CCc1ccc(O)c(O)c1
InChIInChI=1S/C32H34O8/c1-37-29-17-23(31(39-3)15-21(29)9-5-19-7-11-25(33)27(35)13-19)24-18-30(38-2)22(16-32(24)40-4)10-6-20-8-12-26(34)28(36)14-20/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3
InChIKeyRPLFPUVIIUQZJB-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-[5-[2-(4-hydroxyphenyl)ethyl]-2,4-dimethoxyphenyl]-2,4-dimethoxyphenyl]ethyl]phenol
CID 172870584
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
5-[2-[5-[5-[2-(3,5-dihydroxyphenyl)ethyl]-2,4-dimethoxyphenyl]-2,4-dimethoxyphenyl]ethyl]benzene-1,3-diol
CID 172870578
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870659
1-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
CID 172870468
1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
4-[2-[4-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-methoxyphenyl]ethyl]-2-methoxyphenol
CID 172871341
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
1-[2,4-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,4-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene
CID 172870474

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol (CID 172870660) is 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol is COc1cc(-c2cc(OC)c(CCc3ccc(O)c(O)c3)cc2OC)c(OC)cc1CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol?
The InChIKey is RPLFPUVIIUQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8/c1-37-29-17-23(31(39-3)15-21(29)9-5-19-7-11-25(33)27(35)13-19)24-18-30(38-2)22(16-32(24)40-4)10-6-20-8-12-26(34)28(36)14-20/h7-8,11-18,33-36H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol?
4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-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 4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 172870660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).