methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate

C58H60O16 — CID 134472267

IUPACmethyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C58H60O16/c1-4-52(59)69-38-12-8-6-10-36-67-45-28-20-43(21-29-45)56(63)72-47-24-14-41(15-25-47)18-34-54(61)71-49-32-33-51(50(40-49)58(65)66-3)74-55(62)35-19-42-16-26-48(27-17-42)73-57(64)44-22-30-46(31-23-44)68-37-11-7-9-13-39-70-53(60)5-2/h4-5,14-17,20-33,40H,1-2,6-13,18-19,34-39H2,3H3
InChIKeySMPRXZVRLISHAG-UHFFFAOYSA-N
MW1013.10 g/mol
LogP10.32
Rot. Bonds31

About methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate

methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate (PubChem CID 134472267) has the molecular formula C58H60O16 and a molecular weight of 1013.10 g/mol. Its IUPAC name is methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
PubChem CID134472267
Molecular FormulaC58H60O16
Molecular Weight1013.10 g/mol
Exact Mass1012.39
IUPAC Namemethyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C58H60O16/c1-4-52(59)69-38-12-8-6-10-36-67-45-28-20-43(21-29-45)56(63)72-47-24-14-41(15-25-47)18-34-54(61)71-49-32-33-51(50(40-49)58(65)66-3)74-55(62)35-19-42-16-26-48(27-17-42)73-57(64)44-22-30-46(31-23-44)68-37-11-7-9-13-39-70-53(60)5-2/h4-5,14-17,20-33,40H,1-2,6-13,18-19,34-39H2,3H3
InChIKeySMPRXZVRLISHAG-UHFFFAOYSA-N
XLogP10.32
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.10
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate with MolForge

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Related Compounds

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
4-O-[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 159646511
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate?
The IUPAC name of methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate (CID 134472267) is methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate.
What is the SMILES notation for methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate?
The canonical SMILES for methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c(C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate?
The InChIKey is SMPRXZVRLISHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60O16/c1-4-52(59)69-38-12-8-6-10-36-67-45-28-20-43(21-29-45)56(63)72-47-24-14-41(15-25-47)18-34-54(61)71-49-32-33-51(50(40-49)58(65)66-3)74-55(62)35-19-42-16-26-48(27-17-42)73-57(64)44-22-30-46(31-23-44)68-37-11-7-9-13-39-70-53(60)5-2/h4-5,14-17,20-33,40H,1-2,6-13,18-19,34-39H2,3H3.
What are the key properties of methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate?
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate has a molecular weight of 1013.10 g/mol, XLogP of 10.32, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate is sourced from PubChem (CID 134472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).