[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate

C28H22O8 — CID 20718187

IUPAC[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C28H22O8/c1-3-25(29)33-17-19-5-9-21(10-6-19)27(31)35-23-13-15-24(16-14-23)36-28(32)22-11-7-20(8-12-22)18-34-26(30)4-2/h3-16H,1-2,17-18H2
InChIKeyRTXZKRJZSGXUSH-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.58
Rot. Bonds10

About [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate

[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate (PubChem CID 20718187) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
PubChem CID20718187
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C28H22O8/c1-3-25(29)33-17-19-5-9-21(10-6-19)27(31)35-23-13-15-24(16-14-23)36-28(32)22-11-7-20(8-12-22)18-34-26(30)4-2/h3-16H,1-2,17-18H2
InChIKeyRTXZKRJZSGXUSH-UHFFFAOYSA-N
XLogP4.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate (CID 20718187) is [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(COC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate?
The InChIKey is RTXZKRJZSGXUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8/c1-3-25(29)33-17-19-5-9-21(10-6-19)27(31)35-23-13-15-24(16-14-23)36-28(32)22-11-7-20(8-12-22)18-34-26(30)4-2/h3-16H,1-2,17-18H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate?
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate has a molecular weight of 486.48 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 20718187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).