decyl 4-(4-benzoyloxyphenyl)benzoate

C30H34O4 — CID 102207289

IUPACdecyl 4-(4-benzoyloxyphenyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-2-3-4-5-6-7-8-12-23-33-29(31)27-17-15-24(16-18-27)25-19-21-28(22-20-25)34-30(32)26-13-10-9-11-14-26/h9-11,13-22H,2-8,12,23H2,1H3
InChIKeyJNLGURZQNDGWDH-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.87
Rot. Bonds13

About decyl 4-(4-benzoyloxyphenyl)benzoate

decyl 4-(4-benzoyloxyphenyl)benzoate (PubChem CID 102207289) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is decyl 4-(4-benzoyloxyphenyl)benzoate.

Molecular Properties

Compound Namedecyl 4-(4-benzoyloxyphenyl)benzoate
PubChem CID102207289
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namedecyl 4-(4-benzoyloxyphenyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-2-3-4-5-6-7-8-12-23-33-29(31)27-17-15-24(16-18-27)25-19-21-28(22-20-25)34-30(32)26-13-10-9-11-14-26/h9-11,13-22H,2-8,12,23H2,1H3
InChIKeyJNLGURZQNDGWDH-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
butyl benzoate;hexyl benzoate
CID 22163024
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl benzoate
CID 23235
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of decyl 4-(4-benzoyloxyphenyl)benzoate?
The IUPAC name of decyl 4-(4-benzoyloxyphenyl)benzoate (CID 102207289) is decyl 4-(4-benzoyloxyphenyl)benzoate.
What is the SMILES notation for decyl 4-(4-benzoyloxyphenyl)benzoate?
The canonical SMILES for decyl 4-(4-benzoyloxyphenyl)benzoate is CCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of decyl 4-(4-benzoyloxyphenyl)benzoate?
The InChIKey is JNLGURZQNDGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-2-3-4-5-6-7-8-12-23-33-29(31)27-17-15-24(16-18-27)25-19-21-28(22-20-25)34-30(32)26-13-10-9-11-14-26/h9-11,13-22H,2-8,12,23H2,1H3.
What are the key properties of decyl 4-(4-benzoyloxyphenyl)benzoate?
decyl 4-(4-benzoyloxyphenyl)benzoate has a molecular weight of 458.60 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-(4-benzoyloxyphenyl)benzoate is sourced from PubChem (CID 102207289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).