1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol

C33H36O5 — CID 11226026

IUPAC1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol
SMILESOCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C33H36O5/c34-21-20-32(28-12-6-2-7-13-28)33(35,29-14-8-3-9-15-29)30-16-18-31(19-17-30)38-25-24-36-22-23-37-26-27-10-4-1-5-11-27/h1-19,32,34-35H,20-26H2
InChIKeyAPBREJWCHLXTGR-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.70
Rot. Bonds15

About 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol

1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol (PubChem CID 11226026) has the molecular formula C33H36O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol.

Molecular Properties

Compound Name1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol
PubChem CID11226026
Molecular FormulaC33H36O5
Molecular Weight512.65 g/mol
Exact Mass512.26
IUPAC Name1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol
SMILESOCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C33H36O5/c34-21-20-32(28-12-6-2-7-13-28)33(35,29-14-8-3-9-15-29)30-16-18-31(19-17-30)38-25-24-36-22-23-37-26-27-10-4-1-5-11-27/h1-19,32,34-35H,20-26H2
InChIKeyAPBREJWCHLXTGR-UHFFFAOYSA-N
XLogP5.70
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
2-[2-[2-[2-[4-[2-[2-[2-[2-(4-tritylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10819033
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
CID 13298061
3-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-3-en-1-ol
CID 150411288
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenyl-1-(4-phenylmethoxyphenyl)butan-1-ol
CID 54001098
2-(2-phenoxyethoxy)ethanol
CID 7715
2-(2-phenylmethoxyethoxy)ethoxymethanol
CID 57257914

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol?
The IUPAC name of 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol (CID 11226026) is 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol.
What is the SMILES notation for 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol?
The canonical SMILES for 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol is OCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCOCCOCc2ccccc2)cc1.
What is the InChIKey of 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol?
The InChIKey is APBREJWCHLXTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O5/c34-21-20-32(28-12-6-2-7-13-28)33(35,29-14-8-3-9-15-29)30-16-18-31(19-17-30)38-25-24-36-22-23-37-26-27-10-4-1-5-11-27/h1-19,32,34-35H,20-26H2.
What are the key properties of 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol?
1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol has a molecular weight of 512.65 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol is sourced from PubChem (CID 11226026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).