(4-hydroxy-3,5-diphenylphenyl) octanoate

C26H28O3 — CID 151179721

IUPAC(4-hydroxy-3,5-diphenylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C26H28O3/c1-2-3-4-5-12-17-25(27)29-22-18-23(20-13-8-6-9-14-20)26(28)24(19-22)21-15-10-7-11-16-21/h6-11,13-16,18-19,28H,2-5,12,17H2,1H3
InChIKeyNEAQCNIMQRQFJU-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.99
Rot. Bonds9

About (4-hydroxy-3,5-diphenylphenyl) octanoate

(4-hydroxy-3,5-diphenylphenyl) octanoate (PubChem CID 151179721) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (4-hydroxy-3,5-diphenylphenyl) octanoate.

Molecular Properties

Compound Name(4-hydroxy-3,5-diphenylphenyl) octanoate
PubChem CID151179721
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name(4-hydroxy-3,5-diphenylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C26H28O3/c1-2-3-4-5-12-17-25(27)29-22-18-23(20-13-8-6-9-14-20)26(28)24(19-22)21-15-10-7-11-16-21/h6-11,13-16,18-19,28H,2-5,12,17H2,1H3
InChIKeyNEAQCNIMQRQFJU-UHFFFAOYSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-diphenylphenyl) octanoate?
The IUPAC name of (4-hydroxy-3,5-diphenylphenyl) octanoate (CID 151179721) is (4-hydroxy-3,5-diphenylphenyl) octanoate.
What is the SMILES notation for (4-hydroxy-3,5-diphenylphenyl) octanoate?
The canonical SMILES for (4-hydroxy-3,5-diphenylphenyl) octanoate is CCCCCCCC(=O)Oc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.
What is the InChIKey of (4-hydroxy-3,5-diphenylphenyl) octanoate?
The InChIKey is NEAQCNIMQRQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-2-3-4-5-12-17-25(27)29-22-18-23(20-13-8-6-9-14-20)26(28)24(19-22)21-15-10-7-11-16-21/h6-11,13-16,18-19,28H,2-5,12,17H2,1H3.
What are the key properties of (4-hydroxy-3,5-diphenylphenyl) octanoate?
(4-hydroxy-3,5-diphenylphenyl) octanoate has a molecular weight of 388.51 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-diphenylphenyl) octanoate is sourced from PubChem (CID 151179721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).