[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate

C38H34O10 — CID 132939559

IUPAC[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
SMILESCC(C(=O)OCC(=O)OCCOC(=O)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C38H34O10/c1-25(27-16-18-30(19-17-27)35(41)28-10-5-3-6-11-28)37(43)47-23-33(39)45-20-21-46-34(40)24-48-38(44)26(2)31-14-9-15-32(22-31)36(42)29-12-7-4-8-13-29/h3-19,22,25-26H,20-21,23-24H2,1-2H3
InChIKeyDYRUGDHJBGQCTF-UHFFFAOYSA-N
MW650.68 g/mol
LogP5.23
Rot. Bonds15

About [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate

[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate (PubChem CID 132939559) has the molecular formula C38H34O10 and a molecular weight of 650.68 g/mol. Its IUPAC name is [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
PubChem CID132939559
Molecular FormulaC38H34O10
Molecular Weight650.68 g/mol
Exact Mass650.22
IUPAC Name[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
SMILESCC(C(=O)OCC(=O)OCCOC(=O)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C38H34O10/c1-25(27-16-18-30(19-17-27)35(41)28-10-5-3-6-11-28)37(43)47-23-33(39)45-20-21-46-34(40)24-48-38(44)26(2)31-14-9-15-32(22-31)36(42)29-12-7-4-8-13-29/h3-19,22,25-26H,20-21,23-24H2,1-2H3
InChIKeyDYRUGDHJBGQCTF-UHFFFAOYSA-N
XLogP5.23
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
CID 66964934
CID 66964934

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate?
The IUPAC name of [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate (CID 132939559) is [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate.
What is the SMILES notation for [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate?
The canonical SMILES for [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate is CC(C(=O)OCC(=O)OCCOC(=O)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate?
The InChIKey is DYRUGDHJBGQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O10/c1-25(27-16-18-30(19-17-27)35(41)28-10-5-3-6-11-28)37(43)47-23-33(39)45-20-21-46-34(40)24-48-38(44)26(2)31-14-9-15-32(22-31)36(42)29-12-7-4-8-13-29/h3-19,22,25-26H,20-21,23-24H2,1-2H3.
What are the key properties of [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate?
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate has a molecular weight of 650.68 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate is sourced from PubChem (CID 132939559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).