phenyl 4-methyl-2-prop-2-enoyloxybenzoate

C17H14O4 — CID 89405536

IUPACphenyl 4-methyl-2-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1cc(C)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H14O4/c1-3-16(18)21-15-11-12(2)9-10-14(15)17(19)20-13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyVLRWXGSSRJIRIJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.31
Rot. Bonds4

About phenyl 4-methyl-2-prop-2-enoyloxybenzoate

phenyl 4-methyl-2-prop-2-enoyloxybenzoate (PubChem CID 89405536) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is phenyl 4-methyl-2-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Namephenyl 4-methyl-2-prop-2-enoyloxybenzoate
PubChem CID89405536
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namephenyl 4-methyl-2-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1cc(C)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H14O4/c1-3-16(18)21-15-11-12(2)9-10-14(15)17(19)20-13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyVLRWXGSSRJIRIJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.31
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

phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
prop-2-enyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 174585078
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
phenyl prop-2-enoate;triphenylene
CID 159225619
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
[2-[4-(dimethylamino)benzoyl]-5-methylphenyl] prop-2-enoate
CID 101375909
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-2-prop-2-enoyloxybenzoate?
The IUPAC name of phenyl 4-methyl-2-prop-2-enoyloxybenzoate (CID 89405536) is phenyl 4-methyl-2-prop-2-enoyloxybenzoate.
What is the SMILES notation for phenyl 4-methyl-2-prop-2-enoyloxybenzoate?
The canonical SMILES for phenyl 4-methyl-2-prop-2-enoyloxybenzoate is C=CC(=O)Oc1cc(C)ccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-methyl-2-prop-2-enoyloxybenzoate?
The InChIKey is VLRWXGSSRJIRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-3-16(18)21-15-11-12(2)9-10-14(15)17(19)20-13-7-5-4-6-8-13/h3-11H,1H2,2H3.
What are the key properties of phenyl 4-methyl-2-prop-2-enoyloxybenzoate?
phenyl 4-methyl-2-prop-2-enoyloxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-2-prop-2-enoyloxybenzoate is sourced from PubChem (CID 89405536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).