2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol

C23H32O3 — CID 70414830

IUPAC2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
SMILESCCCCCCCCOc1ccc(-c2ccc(C(CO)CO)cc2)cc1
InChIInChI=1S/C23H32O3/c1-2-3-4-5-6-7-16-26-23-14-12-20(13-15-23)19-8-10-21(11-9-19)22(17-24)18-25/h8-15,22,24-25H,2-7,16-18H2,1H3
InChIKeyKPJDZBULHWSPPW-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.16
Rot. Bonds12

About 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol

2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol (PubChem CID 70414830) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
PubChem CID70414830
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
SMILESCCCCCCCCOc1ccc(-c2ccc(C(CO)CO)cc2)cc1
InChIInChI=1S/C23H32O3/c1-2-3-4-5-6-7-16-26-23-14-12-20(13-15-23)19-8-10-21(11-9-19)22(17-24)18-25/h8-15,22,24-25H,2-7,16-18H2,1H3
InChIKeyKPJDZBULHWSPPW-UHFFFAOYSA-N
XLogP5.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-hexoxyphenyl)phenyl]-methoxymethanol
CID 163939935
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
bis(4-octoxyphenyl)methanol
CID 139262063
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064
1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol?
The IUPAC name of 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol (CID 70414830) is 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol?
The canonical SMILES for 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol is CCCCCCCCOc1ccc(-c2ccc(C(CO)CO)cc2)cc1.
What is the InChIKey of 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol?
The InChIKey is KPJDZBULHWSPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-3-4-5-6-7-16-26-23-14-12-20(13-15-23)19-8-10-21(11-9-19)22(17-24)18-25/h8-15,22,24-25H,2-7,16-18H2,1H3.
What are the key properties of 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol?
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol has a molecular weight of 356.51 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 70414830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).