(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone

C21H26O4 — CID 6801

IUPAC(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3
InChIKeyXRCGPZWJUXJKJF-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.07
Rot. Bonds10

About (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone

(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone (PubChem CID 6801) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone
PubChem CID6801
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3
InChIKeyXRCGPZWJUXJKJF-UHFFFAOYSA-N
XLogP5.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone?
The IUPAC name of (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone (CID 6801) is (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone.
What is the SMILES notation for (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone?
The canonical SMILES for (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1.
What is the InChIKey of (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone?
The InChIKey is XRCGPZWJUXJKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3.
What are the key properties of (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone?
(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone has a molecular weight of 342.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 6801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).