(4-benzoylphenyl) 2,3,4-trimethoxybenzoate

C23H20O6 — CID 9095487

IUPAC(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC
InChIInChI=1S/C23H20O6/c1-26-19-14-13-18(21(27-2)22(19)28-3)23(25)29-17-11-9-16(10-12-17)20(24)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyXTDLWBPXTHJDKZ-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.16
Rot. Bonds7

About (4-benzoylphenyl) 2,3,4-trimethoxybenzoate

(4-benzoylphenyl) 2,3,4-trimethoxybenzoate (PubChem CID 9095487) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4-benzoylphenyl) 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
PubChem CID9095487
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC
InChIInChI=1S/C23H20O6/c1-26-19-14-13-18(21(27-2)22(19)28-3)23(25)29-17-11-9-16(10-12-17)20(24)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyXTDLWBPXTHJDKZ-UHFFFAOYSA-N
XLogP4.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(4-benzoylphenyl) 2-methylfuran-3-carboxylate
CID 9115841

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2,3,4-trimethoxybenzoate?
The IUPAC name of (4-benzoylphenyl) 2,3,4-trimethoxybenzoate (CID 9095487) is (4-benzoylphenyl) 2,3,4-trimethoxybenzoate.
What is the SMILES notation for (4-benzoylphenyl) 2,3,4-trimethoxybenzoate?
The canonical SMILES for (4-benzoylphenyl) 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC.
What is the InChIKey of (4-benzoylphenyl) 2,3,4-trimethoxybenzoate?
The InChIKey is XTDLWBPXTHJDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-26-19-14-13-18(21(27-2)22(19)28-3)23(25)29-17-11-9-16(10-12-17)20(24)15-7-5-4-6-8-15/h4-14H,1-3H3.
What are the key properties of (4-benzoylphenyl) 2,3,4-trimethoxybenzoate?
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate has a molecular weight of 392.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 9095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).