(2-benzoyl-4,6-dimethoxyphenyl) benzoate

C22H18O5 — CID 141250031

IUPAC(2-benzoyl-4,6-dimethoxyphenyl) benzoate
SMILESCOc1cc(OC)c(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H18O5/c1-25-17-13-18(20(23)15-9-5-3-6-10-15)21(19(14-17)26-2)27-22(24)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyCXCBEAJIDHMMGB-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.15
Rot. Bonds6

About (2-benzoyl-4,6-dimethoxyphenyl) benzoate

(2-benzoyl-4,6-dimethoxyphenyl) benzoate (PubChem CID 141250031) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2-benzoyl-4,6-dimethoxyphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyl-4,6-dimethoxyphenyl) benzoate
PubChem CID141250031
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name(2-benzoyl-4,6-dimethoxyphenyl) benzoate
SMILESCOc1cc(OC)c(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H18O5/c1-25-17-13-18(20(23)15-9-5-3-6-10-15)21(19(14-17)26-2)27-22(24)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyCXCBEAJIDHMMGB-UHFFFAOYSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
CID 129260019
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
(3-methoxynaphthalen-1-yl)-(4-phenylphenyl)methanone
CID 169324752
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
CID 139085404
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4,6-dimethoxyphenyl) benzoate?
The IUPAC name of (2-benzoyl-4,6-dimethoxyphenyl) benzoate (CID 141250031) is (2-benzoyl-4,6-dimethoxyphenyl) benzoate.
What is the SMILES notation for (2-benzoyl-4,6-dimethoxyphenyl) benzoate?
The canonical SMILES for (2-benzoyl-4,6-dimethoxyphenyl) benzoate is COc1cc(OC)c(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzoyl-4,6-dimethoxyphenyl) benzoate?
The InChIKey is CXCBEAJIDHMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-25-17-13-18(20(23)15-9-5-3-6-10-15)21(19(14-17)26-2)27-22(24)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of (2-benzoyl-4,6-dimethoxyphenyl) benzoate?
(2-benzoyl-4,6-dimethoxyphenyl) benzoate has a molecular weight of 362.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4,6-dimethoxyphenyl) benzoate is sourced from PubChem (CID 141250031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).