phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate

C26H32O5 — CID 514085

IUPACphenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
SMILESCCC(=O)C(CCCCCCOc1ccc(C(=O)Oc2ccccc2)cc1)C(=O)CC
InChIInChI=1S/C26H32O5/c1-3-24(27)23(25(28)4-2)14-10-5-6-11-19-30-21-17-15-20(16-18-21)26(29)31-22-12-8-7-9-13-22/h7-9,12-13,15-18,23H,3-6,10-11,14,19H2,1-2H3
InChIKeyDMDSSBNSXNZHGP-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.81
Rot. Bonds14

About phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate

phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate (PubChem CID 514085) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
PubChem CID514085
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namephenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
SMILESCCC(=O)C(CCCCCCOc1ccc(C(=O)Oc2ccccc2)cc1)C(=O)CC
InChIInChI=1S/C26H32O5/c1-3-24(27)23(25(28)4-2)14-10-5-6-11-19-30-21-17-15-20(16-18-21)26(29)31-22-12-8-7-9-13-22/h7-9,12-13,15-18,23H,3-6,10-11,14,19H2,1-2H3
InChIKeyDMDSSBNSXNZHGP-UHFFFAOYSA-N
XLogP5.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
(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-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate?
The IUPAC name of phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate (CID 514085) is phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate.
What is the SMILES notation for phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate?
The canonical SMILES for phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate is CCC(=O)C(CCCCCCOc1ccc(C(=O)Oc2ccccc2)cc1)C(=O)CC.
What is the InChIKey of phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate?
The InChIKey is DMDSSBNSXNZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-3-24(27)23(25(28)4-2)14-10-5-6-11-19-30-21-17-15-20(16-18-21)26(29)31-22-12-8-7-9-13-22/h7-9,12-13,15-18,23H,3-6,10-11,14,19H2,1-2H3.
What are the key properties of phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate?
phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate has a molecular weight of 424.54 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate is sourced from PubChem (CID 514085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).