[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate

C61H78N2O12 — CID 123653929

IUPAC[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1)COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C61H78N2O12/c1-5-9-11-13-15-23-39-62(54(64)43-71-52-33-29-50(30-34-52)59(69)48-25-19-17-20-26-48)41-37-57(67)74-46-61(8-4,45-73-56(66)7-3)47-75-58(68)38-42-63(40-24-16-14-12-10-6-2)55(65)44-72-53-35-31-51(32-36-53)60(70)49-27-21-18-22-28-49/h7,17-22,25-36H,3,5-6,8-16,23-24,37-47H2,1-2,4H3
InChIKeyWITZMLLEYRWXAP-UHFFFAOYSA-N
MW1031.30 g/mol
LogP10.98
Rot. Bonds38

About [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate

[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate (PubChem CID 123653929) has the molecular formula C61H78N2O12 and a molecular weight of 1031.30 g/mol. Its IUPAC name is [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate.

Molecular Properties

Compound Name[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate
PubChem CID123653929
Molecular FormulaC61H78N2O12
Molecular Weight1031.30 g/mol
Exact Mass1030.56
IUPAC Name[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1)COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C61H78N2O12/c1-5-9-11-13-15-23-39-62(54(64)43-71-52-33-29-50(30-34-52)59(69)48-25-19-17-20-26-48)41-37-57(67)74-46-61(8-4,45-73-56(66)7-3)47-75-58(68)38-42-63(40-24-16-14-12-10-6-2)55(65)44-72-53-35-31-51(32-36-53)60(70)49-27-21-18-22-28-49/h7,17-22,25-36H,3,5-6,8-16,23-24,37-47H2,1-2,4H3
InChIKeyWITZMLLEYRWXAP-UHFFFAOYSA-N
XLogP10.98
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.30
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
CID 123853582
N,N-dibutyl-2-phenoxyacetamide
CID 4074500
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
2-(4-benzoylphenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 58434171
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate
CID 121481195
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline
CID 159630702
potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide
CID 161097209
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
CID 123935122

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate?
The IUPAC name of [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate (CID 123653929) is [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate.
What is the SMILES notation for [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate?
The canonical SMILES for [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate is C=CC(=O)OCC(CC)(COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1)COC(=O)CCN(CCCCCCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate?
The InChIKey is WITZMLLEYRWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H78N2O12/c1-5-9-11-13-15-23-39-62(54(64)43-71-52-33-29-50(30-34-52)59(69)48-25-19-17-20-26-48)41-37-57(67)74-46-61(8-4,45-73-56(66)7-3)47-75-58(68)38-42-63(40-24-16-14-12-10-6-2)55(65)44-72-53-35-31-51(32-36-53)60(70)49-27-21-18-22-28-49/h7,17-22,25-36H,3,5-6,8-16,23-24,37-47H2,1-2,4H3.
What are the key properties of [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate?
[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate has a molecular weight of 1031.30 g/mol, XLogP of 10.98, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate is sourced from PubChem (CID 123653929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).