[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate

C39H36O10 — CID 118547337

IUPAC[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O10/c1-3-36(40)46-25-6-5-24-44-32-16-12-29(13-17-32)28-8-10-30(11-9-28)38(42)48-34-20-22-35(23-21-34)49-39(43)31-14-18-33(19-15-31)45-26-7-27-47-37(41)4-2/h3-4,8-23H,1-2,5-7,24-27H2
InChIKeyVTXMBYNINSHPCJ-UHFFFAOYSA-N
MW664.71 g/mol
LogP7.18
Rot. Bonds18

About [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate (PubChem CID 118547337) has the molecular formula C39H36O10 and a molecular weight of 664.71 g/mol. Its IUPAC name is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
PubChem CID118547337
Molecular FormulaC39H36O10
Molecular Weight664.71 g/mol
Exact Mass664.23
IUPAC Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O10/c1-3-36(40)46-25-6-5-24-44-32-16-12-29(13-17-32)28-8-10-30(11-9-28)38(42)48-34-20-22-35(23-21-34)49-39(43)31-14-18-33(19-15-31)45-26-7-27-47-37(41)4-2/h3-4,8-23H,1-2,5-7,24-27H2
InChIKeyVTXMBYNINSHPCJ-UHFFFAOYSA-N
XLogP7.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
[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
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate (CID 118547337) is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate.
What is the SMILES notation for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The canonical SMILES for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate is C=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The InChIKey is VTXMBYNINSHPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O10/c1-3-36(40)46-25-6-5-24-44-32-16-12-29(13-17-32)28-8-10-30(11-9-28)38(42)48-34-20-22-35(23-21-34)49-39(43)31-14-18-33(19-15-31)45-26-7-27-47-37(41)4-2/h3-4,8-23H,1-2,5-7,24-27H2.
What are the key properties of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate has a molecular weight of 664.71 g/mol, XLogP of 7.18, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate is sourced from PubChem (CID 118547337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).