(4-benzoylphenyl) 3,4,5-trimethoxybenzoate

C23H20O6 — CID 2678942

IUPAC(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20O6/c1-26-19-13-17(14-20(27-2)22(19)28-3)23(25)29-18-11-9-16(10-12-18)21(24)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyFWRSKCKXZZJGTK-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.16
Rot. Bonds7

About (4-benzoylphenyl) 3,4,5-trimethoxybenzoate

(4-benzoylphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 2678942) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4-benzoylphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
PubChem CID2678942
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20O6/c1-26-19-13-17(14-20(27-2)22(19)28-3)23(25)29-18-11-9-16(10-12-18)21(24)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyFWRSKCKXZZJGTK-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

naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
CID 9095487
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-benzoylphenyl) 3,4,5-trimethoxybenzoate (CID 2678942) is (4-benzoylphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-benzoylphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-benzoylphenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of (4-benzoylphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is FWRSKCKXZZJGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-26-19-13-17(14-20(27-2)22(19)28-3)23(25)29-18-11-9-16(10-12-18)21(24)15-7-5-4-6-8-15/h4-14H,1-3H3.
What are the key properties of (4-benzoylphenyl) 3,4,5-trimethoxybenzoate?
(4-benzoylphenyl) 3,4,5-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) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2678942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).