[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate

C27H22O6 — CID 58471422

IUPAC[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
SMILESC=CC(=O)OCc1ccc(OC(=O)c2ccc(-c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H22O6/c1-3-25(28)31-17-19-5-9-21(10-6-19)22-11-13-23(14-12-22)27(30)33-24-15-7-20(8-16-24)18-32-26(29)4-2/h3-16H,1-2,17-18H2
InChIKeyOFAOKHMBVAKEBE-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.03
Rot. Bonds9

About [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate

[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate (PubChem CID 58471422) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
PubChem CID58471422
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
SMILESC=CC(=O)OCc1ccc(OC(=O)c2ccc(-c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H22O6/c1-3-25(28)31-17-19-5-9-21(10-6-19)22-11-13-23(14-12-22)27(30)33-24-15-7-20(8-16-24)18-32-26(29)4-2/h3-16H,1-2,17-18H2
InChIKeyOFAOKHMBVAKEBE-UHFFFAOYSA-N
XLogP5.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[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-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 157198874
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate?
The IUPAC name of [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate (CID 58471422) is [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate.
What is the SMILES notation for [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate?
The canonical SMILES for [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate is C=CC(=O)OCc1ccc(OC(=O)c2ccc(-c3ccc(COC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate?
The InChIKey is OFAOKHMBVAKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6/c1-3-25(28)31-17-19-5-9-21(10-6-19)22-11-13-23(14-12-22)27(30)33-24-15-7-20(8-16-24)18-32-26(29)4-2/h3-16H,1-2,17-18H2.
What are the key properties of [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate?
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate is sourced from PubChem (CID 58471422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).