[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate

C40H30O10 — CID 59181099

IUPAC[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H30O10/c1-3-37(41)47-25-45-33-21-17-29(18-22-33)27-9-13-31(14-10-27)39(43)49-35-7-5-6-8-36(35)50-40(44)32-15-11-28(12-16-32)30-19-23-34(24-20-30)46-26-48-38(42)4-2/h3-24H,1-2,25-26H2
InChIKeyLZAIDHUAXWVTGR-UHFFFAOYSA-N
MW670.67 g/mol
LogP7.59
Rot. Bonds14

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

[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (PubChem CID 59181099) has the molecular formula C40H30O10 and a molecular weight of 670.67 g/mol. Its IUPAC name is [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.

Molecular Properties

Compound Name[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
PubChem CID59181099
Molecular FormulaC40H30O10
Molecular Weight670.67 g/mol
Exact Mass670.18
IUPAC Name[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H30O10/c1-3-37(41)47-25-45-33-21-17-29(18-22-33)27-9-13-31(14-10-27)39(43)49-35-7-5-6-8-36(35)50-40(44)32-15-11-28(12-16-32)30-19-23-34(24-20-30)46-26-48-38(42)4-2/h3-24H,1-2,25-26H2
InChIKeyLZAIDHUAXWVTGR-UHFFFAOYSA-N
XLogP7.59
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate
CID 20716999
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The IUPAC name of [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (CID 59181099) is [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.
What is the SMILES notation for [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The canonical SMILES for [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is C=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The InChIKey is LZAIDHUAXWVTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O10/c1-3-37(41)47-25-45-33-21-17-29(18-22-33)27-9-13-31(14-10-27)39(43)49-35-7-5-6-8-36(35)50-40(44)32-15-11-28(12-16-32)30-19-23-34(24-20-30)46-26-48-38(42)4-2/h3-24H,1-2,25-26H2.
What are the key properties of [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate has a molecular weight of 670.67 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is sourced from PubChem (CID 59181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).