1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol

C20H26O5 — CID 173407184

IUPAC1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
SMILESCC(O)CC(O)(OC(O)(CC(C)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26O5/c1-15(21)13-19(23,17-9-5-3-6-10-17)25-20(24,14-16(2)22)18-11-7-4-8-12-18/h3-12,15-16,21-24H,13-14H2,1-2H3
InChIKeyDGQCEVRXSZMKHQ-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.24
Rot. Bonds8

About 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol

1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol (PubChem CID 173407184) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
PubChem CID173407184
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
SMILESCC(O)CC(O)(OC(O)(CC(C)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26O5/c1-15(21)13-19(23,17-9-5-3-6-10-17)25-20(24,14-16(2)22)18-11-7-4-8-12-18/h3-12,15-16,21-24H,13-14H2,1-2H3
InChIKeyDGQCEVRXSZMKHQ-UHFFFAOYSA-N
XLogP2.24
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol?
The IUPAC name of 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol (CID 173407184) is 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol.
What is the SMILES notation for 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol?
The canonical SMILES for 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol is CC(O)CC(O)(OC(O)(CC(C)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol?
The InChIKey is DGQCEVRXSZMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-15(21)13-19(23,17-9-5-3-6-10-17)25-20(24,14-16(2)22)18-11-7-4-8-12-18/h3-12,15-16,21-24H,13-14H2,1-2H3.
What are the key properties of 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol?
1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol has a molecular weight of 346.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol is sourced from PubChem (CID 173407184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).