phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate

C30H34O6 — CID 67918956

IUPACphenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O)cc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C30H34O6/c1-2-3-4-5-6-7-8-12-21-34-26-19-20-28(36-29(32)23-15-17-24(31)18-16-23)27(22-26)30(33)35-25-13-10-9-11-14-25/h9-11,13-20,22,31H,2-8,12,21H2,1H3
InChIKeyYISOTERAPHBOST-UHFFFAOYSA-N
MW490.60 g/mol
LogP7.35
Rot. Bonds14

About phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate

phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate (PubChem CID 67918956) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate.

Molecular Properties

Compound Namephenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate
PubChem CID67918956
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Namephenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O)cc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C30H34O6/c1-2-3-4-5-6-7-8-12-21-34-26-19-20-28(36-29(32)23-15-17-24(31)18-16-23)27(22-26)30(33)35-25-13-10-9-11-14-25/h9-11,13-20,22,31H,2-8,12,21H2,1H3
InChIKeyYISOTERAPHBOST-UHFFFAOYSA-N
XLogP7.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate?
The IUPAC name of phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate (CID 67918956) is phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate.
What is the SMILES notation for phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate?
The canonical SMILES for phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O)cc2)c(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate?
The InChIKey is YISOTERAPHBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-2-3-4-5-6-7-8-12-21-34-26-19-20-28(36-29(32)23-15-17-24(31)18-16-23)27(22-26)30(33)35-25-13-10-9-11-14-25/h9-11,13-20,22,31H,2-8,12,21H2,1H3.
What are the key properties of phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate?
phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate has a molecular weight of 490.60 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate is sourced from PubChem (CID 67918956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).