1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate

C53H52O12 — CID 59147886

IUPAC1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
SMILESC=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C53H52O12/c1-3-49(54)62-37-12-8-7-11-36-60-44-29-21-40(22-30-44)18-17-39-19-23-41(24-20-39)52(57)64-47-14-13-15-48(38-47)65-53(58)43-27-25-42(26-28-43)51(56)63-46-33-31-45(32-34-46)61-35-10-6-5-9-16-50(55)59-4-2/h3-4,13-15,17-34,38H,1-2,5-12,16,35-37H2/b18-17+
InChIKeyVLUOOULVUZFEMI-ISLYRVAYSA-N
MW880.99 g/mol
LogP11.20
Rot. Bonds26

About 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate

1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate (PubChem CID 59147886) has the molecular formula C53H52O12 and a molecular weight of 880.99 g/mol. Its IUPAC name is 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
PubChem CID59147886
Molecular FormulaC53H52O12
Molecular Weight880.99 g/mol
Exact Mass880.35
IUPAC Name1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
SMILESC=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C53H52O12/c1-3-49(54)62-37-12-8-7-11-36-60-44-29-21-40(22-30-44)18-17-39-19-23-41(24-20-39)52(57)64-47-14-13-15-48(38-47)65-53(58)43-27-25-42(26-28-43)51(56)63-46-33-31-45(32-34-46)61-35-10-6-5-9-16-50(55)59-4-2/h3-4,13-15,17-34,38H,1-2,5-12,16,35-37H2/b18-17+
InChIKeyVLUOOULVUZFEMI-ISLYRVAYSA-N
XLogP11.20
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
(4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate
CID 59147884
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate (CID 59147886) is 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate is C=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate?
The InChIKey is VLUOOULVUZFEMI-ISLYRVAYSA-N. The full InChI is InChI=1S/C53H52O12/c1-3-49(54)62-37-12-8-7-11-36-60-44-29-21-40(22-30-44)18-17-39-19-23-41(24-20-39)52(57)64-47-14-13-15-48(38-47)65-53(58)43-27-25-42(26-28-43)51(56)63-46-33-31-45(32-34-46)61-35-10-6-5-9-16-50(55)59-4-2/h3-4,13-15,17-34,38H,1-2,5-12,16,35-37H2/b18-17+.
What are the key properties of 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate?
1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate has a molecular weight of 880.99 g/mol, XLogP of 11.20, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 59147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).