(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate

C28H36O6 — CID 514335

IUPAC(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
SMILESCCC(=O)C(CCCCCCc1ccc(C(=O)Oc2cc(OC)cc(OC)c2)cc1)C(=O)CC
InChIInChI=1S/C28H36O6/c1-5-26(29)25(27(30)6-2)12-10-8-7-9-11-20-13-15-21(16-14-20)28(31)34-24-18-22(32-3)17-23(19-24)33-4/h13-19,25H,5-12H2,1-4H3
InChIKeyWIZXFMKJROMERZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.99
Rot. Bonds15

About (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate

(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate (PubChem CID 514335) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
PubChem CID514335
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
SMILESCCC(=O)C(CCCCCCc1ccc(C(=O)Oc2cc(OC)cc(OC)c2)cc1)C(=O)CC
InChIInChI=1S/C28H36O6/c1-5-26(29)25(27(30)6-2)12-10-8-7-9-11-20-13-15-21(16-14-20)28(31)34-24-18-22(32-3)17-23(19-24)33-4/h13-19,25H,5-12H2,1-4H3
InChIKeyWIZXFMKJROMERZ-UHFFFAOYSA-N
XLogP5.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
CID 514085
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
phenyl 4-octadecylbenzoate
CID 23321542
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione
CID 514325
(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680
bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
CID 172795695

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate?
The IUPAC name of (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate (CID 514335) is (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate?
The canonical SMILES for (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate is CCC(=O)C(CCCCCCc1ccc(C(=O)Oc2cc(OC)cc(OC)c2)cc1)C(=O)CC.
What is the InChIKey of (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate?
The InChIKey is WIZXFMKJROMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-5-26(29)25(27(30)6-2)12-10-8-7-9-11-20-13-15-21(16-14-20)28(31)34-24-18-22(32-3)17-23(19-24)33-4/h13-19,25H,5-12H2,1-4H3.
What are the key properties of (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate?
(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate has a molecular weight of 468.59 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate is sourced from PubChem (CID 514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).