2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate

C33H38O6 — CID 10482134

💊View drug profile → glycerol phenylbutyrate
IUPAC2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChIKeyZSDBFLMJVAGKOU-UHFFFAOYSA-N
MW530.66 g/mol
LogP6.05
Rot. Bonds17

About 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate

2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate (PubChem CID 10482134) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate.

Molecular Properties

Compound Name2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
PubChem CID10482134
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChIKeyZSDBFLMJVAGKOU-UHFFFAOYSA-N
XLogP6.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
3-Phenylpropionic acid, 2-phenylethyl ester
CID 520360
[(2R)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56924670
Oxiran-2-ylmethyl 3-(4-phenylphenyl)propanoate
CID 56950173
Oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate
CID 56950174
Oxiran-2-ylmethyl 2-(4-benzylphenyl)acetate
CID 56950453
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
2-(3-Phenylpropanoyloxy)ethyl 3-phenylpropanoate
CID 2414471
Benzeneacetic acid, 1,1'-(1-phenyl-1,2-ethanediyl) ester
CID 111027
[3-Methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate
CID 71451761
trans-(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 44372196
Oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate
CID 56924669

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate?
The IUPAC name of 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate (CID 10482134) is 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate.
What is the SMILES notation for 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate?
The canonical SMILES for 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1.
What is the InChIKey of 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate?
The InChIKey is ZSDBFLMJVAGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2.
What are the key properties of 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate?
2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate has a molecular weight of 530.66 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate is sourced from PubChem (CID 10482134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).