2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate

C44H44O12 — CID 59181148

IUPAC2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)OCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44O12/c1-3-40(45)52-29-11-9-7-5-6-8-10-28-50-35-18-12-32(13-19-35)42(47)53-31-30-51-36-20-14-33(15-21-36)43(48)55-38-24-26-39(27-25-38)56-44(49)34-16-22-37(23-17-34)54-41(46)4-2/h3-4,12-27H,1-2,5-11,28-31H2
InChIKeyIHQGUDXUIGGVNB-UHFFFAOYSA-N
MW764.82 g/mol
LogP8.29
Rot. Bonds23

About 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate

2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate (PubChem CID 59181148) has the molecular formula C44H44O12 and a molecular weight of 764.82 g/mol. Its IUPAC name is 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate.

Molecular Properties

Compound Name2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
PubChem CID59181148
Molecular FormulaC44H44O12
Molecular Weight764.82 g/mol
Exact Mass764.28
IUPAC Name2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)OCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44O12/c1-3-40(45)52-29-11-9-7-5-6-8-10-28-50-35-18-12-32(13-19-35)42(47)53-31-30-51-36-20-14-33(15-21-36)43(48)55-38-24-26-39(27-25-38)56-44(49)34-16-22-37(23-17-34)54-41(46)4-2/h3-4,12-27H,1-2,5-11,28-31H2
InChIKeyIHQGUDXUIGGVNB-UHFFFAOYSA-N
XLogP8.29
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[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-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate?
The IUPAC name of 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate (CID 59181148) is 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate.
What is the SMILES notation for 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate?
The canonical SMILES for 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate is C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)OCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate?
The InChIKey is IHQGUDXUIGGVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O12/c1-3-40(45)52-29-11-9-7-5-6-8-10-28-50-35-18-12-32(13-19-35)42(47)53-31-30-51-36-20-14-33(15-21-36)43(48)55-38-24-26-39(27-25-38)56-44(49)34-16-22-37(23-17-34)54-41(46)4-2/h3-4,12-27H,1-2,5-11,28-31H2.
What are the key properties of 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate?
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate has a molecular weight of 764.82 g/mol, XLogP of 8.29, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate is sourced from PubChem (CID 59181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).