2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate

C41H39NO12 — CID 163944613

IUPAC2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCNCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H39NO12/c1-3-37(43)50-23-21-42-22-24-52-39(45)31-7-5-29(6-8-31)30-9-17-35(18-10-30)53-41(47)33-13-19-36(20-14-33)54-40(46)32-11-15-34(16-12-32)49-27-25-48-26-28-51-38(44)4-2/h3-20,42H,1-2,21-28H2
InChIKeyRTZZWDGQUXFNKM-UHFFFAOYSA-N
MW737.76 g/mol
LogP5.39
Rot. Bonds21

About 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate

2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate (PubChem CID 163944613) has the molecular formula C41H39NO12 and a molecular weight of 737.76 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate
PubChem CID163944613
Molecular FormulaC41H39NO12
Molecular Weight737.76 g/mol
Exact Mass737.25
IUPAC Name2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCNCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H39NO12/c1-3-37(43)50-23-21-42-22-24-52-39(45)31-7-5-29(6-8-31)30-9-17-35(18-10-30)53-41(47)33-13-19-36(20-14-33)54-40(46)32-11-15-34(16-12-32)49-27-25-48-26-28-51-38(44)4-2/h3-20,42H,1-2,21-28H2
InChIKeyRTZZWDGQUXFNKM-UHFFFAOYSA-N
XLogP5.39
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.76
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate?
The IUPAC name of 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate (CID 163944613) is 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate?
The canonical SMILES for 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate is C=CC(=O)OCCNCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate?
The InChIKey is RTZZWDGQUXFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO12/c1-3-37(43)50-23-21-42-22-24-52-39(45)31-7-5-29(6-8-31)30-9-17-35(18-10-30)53-41(47)33-13-19-36(20-14-33)54-40(46)32-11-15-34(16-12-32)49-27-25-48-26-28-51-38(44)4-2/h3-20,42H,1-2,21-28H2.
What are the key properties of 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate?
2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate has a molecular weight of 737.76 g/mol, XLogP of 5.39, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 163944613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).