3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol

C29H36O4 — CID 174566035

IUPAC3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
SMILESCCCCCc1cc(-c2ccc(-c3ccc(OCCCO)cc3)cc2)ccc1OCCCO
InChIInChI=1S/C29H36O4/c1-2-3-4-7-27-22-26(14-17-29(27)33-21-6-19-31)25-10-8-23(9-11-25)24-12-15-28(16-13-24)32-20-5-18-30/h8-17,22,30-31H,2-7,18-21H2,1H3
InChIKeyXVXLAUWLTSHZMC-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.28
Rot. Bonds14

About 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol

3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol (PubChem CID 174566035) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
PubChem CID174566035
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
SMILESCCCCCc1cc(-c2ccc(-c3ccc(OCCCO)cc3)cc2)ccc1OCCCO
InChIInChI=1S/C29H36O4/c1-2-3-4-7-27-22-26(14-17-29(27)33-21-6-19-31)25-10-8-23(9-11-25)24-12-15-28(16-13-24)32-20-5-18-30/h8-17,22,30-31H,2-7,18-21H2,1H3
InChIKeyXVXLAUWLTSHZMC-UHFFFAOYSA-N
XLogP6.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol with MolForge

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Related Compounds

8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol
CID 101122487
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
2-[2-(2-hydroxyethoxy)-5-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenyl]ethanol
CID 19034529
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2-(4-amino-2-butylphenoxy)ethanol
CID 142157339
2-(2-dodecylphenoxy)ethanol
CID 14475097
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol (CID 174566035) is 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol is CCCCCc1cc(-c2ccc(-c3ccc(OCCCO)cc3)cc2)ccc1OCCCO.
What is the InChIKey of 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol?
The InChIKey is XVXLAUWLTSHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-2-3-4-7-27-22-26(14-17-29(27)33-21-6-19-31)25-10-8-23(9-11-25)24-12-15-28(16-13-24)32-20-5-18-30/h8-17,22,30-31H,2-7,18-21H2,1H3.
What are the key properties of 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol?
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol has a molecular weight of 448.60 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol is sourced from PubChem (CID 174566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).