4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol

C24H26O5 — CID 172870856

IUPAC4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cccc(CCc2cc(CCc3cccc(OC)c3)c(O)c(O)c2O)c1
InChIInChI=1S/C24H26O5/c1-28-20-7-3-5-16(13-20)9-11-18-15-19(23(26)24(27)22(18)25)12-10-17-6-4-8-21(14-17)29-2/h3-8,13-15,25-27H,9-12H2,1-2H3
InChIKeyJABMBNPIWVJFRK-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.39
Rot. Bonds8

About 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol

4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol (PubChem CID 172870856) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
PubChem CID172870856
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cccc(CCc2cc(CCc3cccc(OC)c3)c(O)c(O)c2O)c1
InChIInChI=1S/C24H26O5/c1-28-20-7-3-5-16(13-20)9-11-18-15-19(23(26)24(27)22(18)25)12-10-17-6-4-8-21(14-17)29-2/h3-8,13-15,25-27H,9-12H2,1-2H3
InChIKeyJABMBNPIWVJFRK-UHFFFAOYSA-N
XLogP4.39
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2,4-triol
CID 175822516
5-[3-hydroxy-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-[2-(3-methoxyphenyl)ethyl]phenol
CID 172870666
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063
1-methoxy-3-propylbenzene
CID 14270128
1-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
CID 172870468
3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid
CID 122686396
3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
CID 163036372
2-[10-(3-methoxyphenyl)decyl]phenol
CID 134285067
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
4-[2-[4-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenol
CID 172871379
magnesium;1-methoxy-3-propylbenzene;bromide
CID 14861069

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol?
The IUPAC name of 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol (CID 172870856) is 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol?
The canonical SMILES for 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol is COc1cccc(CCc2cc(CCc3cccc(OC)c3)c(O)c(O)c2O)c1.
What is the InChIKey of 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol?
The InChIKey is JABMBNPIWVJFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-28-20-7-3-5-16(13-20)9-11-18-15-19(23(26)24(27)22(18)25)12-10-17-6-4-8-21(14-17)29-2/h3-8,13-15,25-27H,9-12H2,1-2H3.
What are the key properties of 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol?
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol has a molecular weight of 394.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172870856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).