3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol

C23H32O7 — CID 162667497

IUPAC3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol
SMILESCOc1cc(CCCO)ccc1Oc1cc(CCCO)cc(OC)c1OCCCO
InChIInChI=1S/C23H32O7/c1-27-20-14-17(6-3-10-24)8-9-19(20)30-22-16-18(7-4-11-25)15-21(28-2)23(22)29-13-5-12-26/h8-9,14-16,24-26H,3-7,10-13H2,1-2H3
InChIKeyDQTGIXPYERUHIW-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.11
Rot. Bonds14

About 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol

3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol (PubChem CID 162667497) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol
PubChem CID162667497
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol
SMILESCOc1cc(CCCO)ccc1Oc1cc(CCCO)cc(OC)c1OCCCO
InChIInChI=1S/C23H32O7/c1-27-20-14-17(6-3-10-24)8-9-19(20)30-22-16-18(7-4-11-25)15-21(28-2)23(22)29-13-5-12-26/h8-9,14-16,24-26H,3-7,10-13H2,1-2H3
InChIKeyDQTGIXPYERUHIW-UHFFFAOYSA-N
XLogP3.11
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol?
The IUPAC name of 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol (CID 162667497) is 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol is COc1cc(CCCO)ccc1Oc1cc(CCCO)cc(OC)c1OCCCO.
What is the InChIKey of 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol?
The InChIKey is DQTGIXPYERUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-27-20-14-17(6-3-10-24)8-9-19(20)30-22-16-18(7-4-11-25)15-21(28-2)23(22)29-13-5-12-26/h8-9,14-16,24-26H,3-7,10-13H2,1-2H3.
What are the key properties of 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol?
3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol has a molecular weight of 420.50 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 162667497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).