[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

C63H70N2O14 — CID 148817601

IUPAC[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2cccc(-c3nc4ccc(OCCOCCOC(=O)C=C)cc4nc3-c3cccc(OC(=O)CCc4ccc(OCCCCCCOC(O)C=C)cc4)c3)c2)cc1
InChIInChI=1S/C63H70N2O14/c1-4-57(66)75-37-13-9-7-11-35-72-50-27-21-46(22-28-50)25-33-60(69)78-53-19-15-17-48(43-53)62-63(65-56-45-52(31-32-55(56)64-62)74-41-39-71-40-42-77-59(68)6-3)49-18-16-20-54(44-49)79-61(70)34-26-47-23-29-51(30-24-47)73-36-12-8-10-14-38-76-58(67)5-2/h4-6,15-24,27-32,43-45,58,67H,1-3,7-14,25-26,33-42H2
InChIKeyORDLIQJBGKUDIL-UHFFFAOYSA-N
MW1079.25 g/mol
LogP11.29
Rot. Bonds37

About [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (PubChem CID 148817601) has the molecular formula C63H70N2O14 and a molecular weight of 1079.25 g/mol. Its IUPAC name is [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.

Molecular Properties

Compound Name[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
PubChem CID148817601
Molecular FormulaC63H70N2O14
Molecular Weight1079.25 g/mol
Exact Mass1078.48
IUPAC Name[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2cccc(-c3nc4ccc(OCCOCCOC(=O)C=C)cc4nc3-c3cccc(OC(=O)CCc4ccc(OCCCCCCOC(O)C=C)cc4)c3)c2)cc1
InChIInChI=1S/C63H70N2O14/c1-4-57(66)75-37-13-9-7-11-35-72-50-27-21-46(22-28-50)25-33-60(69)78-53-19-15-17-48(43-53)62-63(65-56-45-52(31-32-55(56)64-62)74-41-39-71-40-42-77-59(68)6-3)49-18-16-20-54(44-49)79-61(70)34-26-47-23-29-51(30-24-47)73-36-12-8-10-14-38-76-58(67)5-2/h4-6,15-24,27-32,43-45,58,67H,1-3,7-14,25-26,33-42H2
InChIKeyORDLIQJBGKUDIL-UHFFFAOYSA-N
XLogP11.29
TPSA197.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.25
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate with MolForge

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Related Compounds

[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 149057594
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
CID 126515036
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
CID 59747450
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522
[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate
CID 101083078
[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate
CID 58151019

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The IUPAC name of [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (CID 148817601) is [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.
What is the SMILES notation for [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The canonical SMILES for [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is C=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2cccc(-c3nc4ccc(OCCOCCOC(=O)C=C)cc4nc3-c3cccc(OC(=O)CCc4ccc(OCCCCCCOC(O)C=C)cc4)c3)c2)cc1.
What is the InChIKey of [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The InChIKey is ORDLIQJBGKUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N2O14/c1-4-57(66)75-37-13-9-7-11-35-72-50-27-21-46(22-28-50)25-33-60(69)78-53-19-15-17-48(43-53)62-63(65-56-45-52(31-32-55(56)64-62)74-41-39-71-40-42-77-59(68)6-3)49-18-16-20-54(44-49)79-61(70)34-26-47-23-29-51(30-24-47)73-36-12-8-10-14-38-76-58(67)5-2/h4-6,15-24,27-32,43-45,58,67H,1-3,7-14,25-26,33-42H2.
What are the key properties of [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate has a molecular weight of 1079.25 g/mol, XLogP of 11.29, 37 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is sourced from PubChem (CID 148817601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).