[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate

C57H64O12 — CID 20724288

IUPAC[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OC(=O)c5ccc(CCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H64O12/c1-3-54(58)64-40-14-6-5-11-17-44-18-20-48(21-19-44)57(61)69-53-32-26-47(27-33-53)56(60)66-42-16-10-8-13-38-62-49-28-22-45(23-29-49)46-24-30-51(31-25-46)67-43-68-52-36-34-50(35-37-52)63-39-12-7-9-15-41-65-55(59)4-2/h3-4,18-37H,1-2,5-17,38-43H2
InChIKeyFRPPPLAJIQSNLR-UHFFFAOYSA-N
MW941.13 g/mol
LogP12.28
Rot. Bonds33

About [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate

[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate (PubChem CID 20724288) has the molecular formula C57H64O12 and a molecular weight of 941.13 g/mol. Its IUPAC name is [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate.

Molecular Properties

Compound Name[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
PubChem CID20724288
Molecular FormulaC57H64O12
Molecular Weight941.13 g/mol
Exact Mass940.44
IUPAC Name[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OC(=O)c5ccc(CCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H64O12/c1-3-54(58)64-40-14-6-5-11-17-44-18-20-48(21-19-44)57(61)69-53-32-26-47(27-33-53)56(60)66-42-16-10-8-13-38-62-49-28-22-45(23-29-49)46-24-30-51(31-25-46)67-43-68-52-36-34-50(35-37-52)63-39-12-7-9-15-41-65-55(59)4-2/h3-4,18-37H,1-2,5-17,38-43H2
InChIKeyFRPPPLAJIQSNLR-UHFFFAOYSA-N
XLogP12.28
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.13
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
CID 118528805
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The IUPAC name of [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate (CID 20724288) is [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate.
What is the SMILES notation for [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The canonical SMILES for [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate is C=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OC(=O)c5ccc(CCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The InChIKey is FRPPPLAJIQSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64O12/c1-3-54(58)64-40-14-6-5-11-17-44-18-20-48(21-19-44)57(61)69-53-32-26-47(27-33-53)56(60)66-42-16-10-8-13-38-62-49-28-22-45(23-29-49)46-24-30-51(31-25-46)67-43-68-52-36-34-50(35-37-52)63-39-12-7-9-15-41-65-55(59)4-2/h3-4,18-37H,1-2,5-17,38-43H2.
What are the key properties of [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate has a molecular weight of 941.13 g/mol, XLogP of 12.28, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate is sourced from PubChem (CID 20724288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).