[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate

C22H22O4 — CID 139921070

IUPAC[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2cccc(COC(=O)C(=C)C)c2)cc1
InChIInChI=1S/C22H22O4/c1-15(2)21(23)25-13-17-8-10-19(11-9-17)20-7-5-6-18(12-20)14-26-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyCIHHEXXMQHZEHT-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.59
Rot. Bonds7

About [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 139921070) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID139921070
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2cccc(COC(=O)C(=C)C)c2)cc1
InChIInChI=1S/C22H22O4/c1-15(2)21(23)25-13-17-8-10-19(11-9-17)20-7-5-6-18(12-20)14-26-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyCIHHEXXMQHZEHT-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(hydroxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134200555
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 139921070) is [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(-c2cccc(COC(=O)C(=C)C)c2)cc1.
What is the InChIKey of [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is CIHHEXXMQHZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-15(2)21(23)25-13-17-8-10-19(11-9-17)20-7-5-6-18(12-20)14-26-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3.
What are the key properties of [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate?
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 139921070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).