2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate

C42H42O12 — CID 124834995

About 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate

2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate (PubChem CID 124834995) has the molecular formula C42H42O12 and a molecular weight of 738.79 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
• PubChem CID: 124834995
• Molecular Formula: C42H42O12
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.27
• IUPAC Name: 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
• SMILES: C[C@H](C(=O)OCCOCC(=O)OCCOC(=O)COCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C42H42O12/c1-29(33-15-9-17-35(25-33)39(45)31-11-5-3-6-12-31)41(47)53-21-19-49-27-37(43)51-23-24-52-38(44)28-50-20-22-54-42(48)30(2)34-16-10-18-36(26-34)40(46)32-13-7-4-8-14-32/h3-18,25-26,29-30H,19-24,27-28H2,1-2H3/t29-,30+
• InChIKey: FCSXTKFMHMDZEC-RNPORBBMSA-N
• XLogP: 5.26
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate?

The IUPAC name of 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate (CID 124834995) is 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate is C[C@H](C(=O)OCCOCC(=O)OCCOC(=O)COCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate?

The InChIKey is FCSXTKFMHMDZEC-RNPORBBMSA-N. The full InChI is InChI=1S/C42H42O12/c1-29(33-15-9-17-35(25-33)39(45)31-11-5-3-6-12-31)41(47)53-21-19-49-27-37(43)51-23-24-52-38(44)28-50-20-22-54-42(48)30(2)34-16-10-18-36(26-34)40(46)32-13-7-4-8-14-32/h3-18,25-26,29-30H,19-24,27-28H2,1-2H3/t29-,30+.

What are the key properties of 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate?

2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate has a molecular weight of 738.79 g/mol, XLogP of 5.26, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 124834995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).