(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate

C19H18O5 — CID 126651896

IUPAC(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C19H18O5/c1-4-18(20)23-12-22-16-8-6-15(7-9-16)19(21)24-17-10-5-13(2)11-14(17)3/h4-11H,1,12H2,2-3H3
InChIKeyWLGBEISGXKIING-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.59
Rot. Bonds6

About (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate

(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 126651896) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID126651896
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C19H18O5/c1-4-18(20)23-12-22-16-8-6-15(7-9-16)19(21)24-17-10-5-13(2)11-14(17)3/h4-11H,1,12H2,2-3H3
InChIKeyWLGBEISGXKIING-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.59
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

[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate
CID 59222169
CID 161190577
CID 161190577
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate (CID 126651896) is (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1.
What is the InChIKey of (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is WLGBEISGXKIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-4-18(20)23-12-22-16-8-6-15(7-9-16)19(21)24-17-10-5-13(2)11-14(17)3/h4-11H,1,12H2,2-3H3.
What are the key properties of (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 326.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 126651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).