3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol

C28H34O6 — CID 172792943

IUPAC3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1CC(C)c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H34O6/c1-19(21-3-8-24(9-4-21)33-15-13-29)17-23-7-12-27(31)28(32)26(23)18-20(2)22-5-10-25(11-6-22)34-16-14-30/h3-12,19-20,29-32H,13-18H2,1-2H3
InChIKeyPUZHLFVTCIVCLR-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.53
Rot. Bonds12

About 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol

3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol (PubChem CID 172792943) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol
PubChem CID172792943
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1CC(C)c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H34O6/c1-19(21-3-8-24(9-4-21)33-15-13-29)17-23-7-12-27(31)28(32)26(23)18-20(2)22-5-10-25(11-6-22)34-16-14-30/h3-12,19-20,29-32H,13-18H2,1-2H3
InChIKeyPUZHLFVTCIVCLR-UHFFFAOYSA-N
XLogP4.53
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
CID 162335780
CID 162335780
5-[4-[(1S)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 78930532
5-[4-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 63364105
5-(2-hydroxyethoxy)-2-[[2-hydroxy-4-(2-hydroxyethoxy)phenyl]methyl]phenol
CID 139687434
1-[4-(2-fluoroethoxy)phenyl]ethanol
CID 80502586
2-[4-(4-imidazol-1-ylhexan-2-yl)phenoxy]ethanol
CID 58586517
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 115575836
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
CID 54106076

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol?
The IUPAC name of 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol (CID 172792943) is 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol?
The canonical SMILES for 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol is CC(Cc1ccc(O)c(O)c1CC(C)c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol?
The InChIKey is PUZHLFVTCIVCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-19(21-3-8-24(9-4-21)33-15-13-29)17-23-7-12-27(31)28(32)26(23)18-20(2)22-5-10-25(11-6-22)34-16-14-30/h3-12,19-20,29-32H,13-18H2,1-2H3.
What are the key properties of 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol?
3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol has a molecular weight of 466.57 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-[4-(2-hydroxyethoxy)phenyl]propyl]benzene-1,2-diol is sourced from PubChem (CID 172792943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).