[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate

C45H58O11 — CID 143823162

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate
SMILESC=CCOCC(CC)(COCCC)COc1ccc(C(=O)OCCCCCCCCOc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OC)cc3OC)cc2)cc1
InChIInChI=1S/C45H58O11/c1-6-27-51-32-45(8-3,33-52-28-7-2)34-55-39-23-17-36(18-24-39)43(47)54-30-14-12-10-9-11-13-29-53-38-21-19-37(20-22-38)44(48)56-40-25-15-35(31-41(40)49-4)16-26-42(46)50-5/h6,15-26,31H,1,7-14,27-30,32-34H2,2-5H3/b26-16+
InChIKeyXORUBOMBNFPJHW-WGOQTCKBSA-N
MW774.95 g/mol
LogP9.08
Rot. Bonds28

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate (PubChem CID 143823162) has the molecular formula C45H58O11 and a molecular weight of 774.95 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate
PubChem CID143823162
Molecular FormulaC45H58O11
Molecular Weight774.95 g/mol
Exact Mass774.40
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate
SMILESC=CCOCC(CC)(COCCC)COc1ccc(C(=O)OCCCCCCCCOc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OC)cc3OC)cc2)cc1
InChIInChI=1S/C45H58O11/c1-6-27-51-32-45(8-3,33-52-28-7-2)34-55-39-23-17-36(18-24-39)43(47)54-30-14-12-10-9-11-13-29-53-38-21-19-37(20-22-38)44(48)56-40-25-15-35(31-41(40)49-4)16-26-42(46)50-5/h6,15-26,31H,1,7-14,27-30,32-34H2,2-5H3/b26-16+
InChIKeyXORUBOMBNFPJHW-WGOQTCKBSA-N
XLogP9.08
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
CID 146228651
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
CID 164762096
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
CID 146600292
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate (CID 143823162) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate is C=CCOCC(CC)(COCCC)COc1ccc(C(=O)OCCCCCCCCOc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OC)cc3OC)cc2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate?
The InChIKey is XORUBOMBNFPJHW-WGOQTCKBSA-N. The full InChI is InChI=1S/C45H58O11/c1-6-27-51-32-45(8-3,33-52-28-7-2)34-55-39-23-17-36(18-24-39)43(47)54-30-14-12-10-9-11-13-29-53-38-21-19-37(20-22-38)44(48)56-40-25-15-35(31-41(40)49-4)16-26-42(46)50-5/h6,15-26,31H,1,7-14,27-30,32-34H2,2-5H3/b26-16+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate has a molecular weight of 774.95 g/mol, XLogP of 9.08, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-[4-[2-(prop-2-enoxymethyl)-2-(propoxymethyl)butoxy]benzoyl]oxyoctoxy]benzoate is sourced from PubChem (CID 143823162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).