1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate

C19H18O5 — CID 14010387

IUPAC1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-19(2,17(21)23-3)18(22)24-15-11-9-14(10-12-15)16(20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyFZJCRXYSGDZHBR-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.02
Rot. Bonds5

About 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate

1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate (PubChem CID 14010387) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate
PubChem CID14010387
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-19(2,17(21)23-3)18(22)24-15-11-9-14(10-12-15)16(20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyFZJCRXYSGDZHBR-UHFFFAOYSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate (CID 14010387) is 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate is COC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate?
The InChIKey is FZJCRXYSGDZHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2,17(21)23-3)18(22)24-15-11-9-14(10-12-15)16(20)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate?
1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate has a molecular weight of 326.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-benzoylphenyl) 3-O-methyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 14010387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).