(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C20H20O5 — CID 59360237

IUPAC(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H20O5/c1-13(2)19(21)24-12-23-17-9-6-16(7-10-17)20(22)25-18-8-5-14(3)15(4)11-18/h5-11H,1,12H2,2-4H3
InChIKeyDCGDBLDYTNVZBT-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.98
Rot. Bonds6

About (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate

(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 59360237) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID59360237
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H20O5/c1-13(2)19(21)24-12-23-17-9-6-16(7-10-17)20(22)25-18-8-5-14(3)15(4)11-18/h5-11H,1,12H2,2-4H3
InChIKeyDCGDBLDYTNVZBT-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360251
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471478
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[3-tert-butyl-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;methane;[3-methyl-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)benzoate;[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[4-[4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)benzoate
CID 158638343
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 59360237) is (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is DCGDBLDYTNVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-13(2)19(21)24-12-23-17-9-6-16(7-10-17)20(22)25-18-8-5-14(3)15(4)11-18/h5-11H,1,12H2,2-4H3.
What are the key properties of (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59360237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).