benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane

C20H22O4 — CID 153361081

IUPACbenzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC
InChIInChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3
InChIKeyWXCDJZXALRLURP-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.55
Rot. Bonds5

About benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane

benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane (PubChem CID 153361081) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane.

Molecular Properties

Compound Namebenzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
PubChem CID153361081
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebenzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC
InChIInChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3
InChIKeyWXCDJZXALRLURP-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
[2-(2-aminobenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968489

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?
The IUPAC name of benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane (CID 153361081) is benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane.
What is the SMILES notation for benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?
The canonical SMILES for benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane is C=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC.
What is the InChIKey of benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?
The InChIKey is WXCDJZXALRLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3.
What are the key properties of benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane has a molecular weight of 326.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane is sourced from PubChem (CID 153361081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).