(6-acetyl-2,3-dimethoxyphenyl) benzoate

C17H16O5 — CID 118066026

IUPAC(6-acetyl-2,3-dimethoxyphenyl) benzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C17H16O5/c1-11(18)13-9-10-14(20-2)16(21-3)15(13)22-17(19)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyAYXBJRJPCKQYGH-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.13
Rot. Bonds5

About (6-acetyl-2,3-dimethoxyphenyl) benzoate

(6-acetyl-2,3-dimethoxyphenyl) benzoate (PubChem CID 118066026) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (6-acetyl-2,3-dimethoxyphenyl) benzoate.

Molecular Properties

Compound Name(6-acetyl-2,3-dimethoxyphenyl) benzoate
PubChem CID118066026
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(6-acetyl-2,3-dimethoxyphenyl) benzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C17H16O5/c1-11(18)13-9-10-14(20-2)16(21-3)15(13)22-17(19)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyAYXBJRJPCKQYGH-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.13
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

(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
CID 9095487
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
1-[2-(2,3,4-trimethoxyphenyl)phenyl]ethanone
CID 61033108
[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
CID 129260019
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-2,3-dimethoxyphenyl) benzoate?
The IUPAC name of (6-acetyl-2,3-dimethoxyphenyl) benzoate (CID 118066026) is (6-acetyl-2,3-dimethoxyphenyl) benzoate.
What is the SMILES notation for (6-acetyl-2,3-dimethoxyphenyl) benzoate?
The canonical SMILES for (6-acetyl-2,3-dimethoxyphenyl) benzoate is COc1ccc(C(C)=O)c(OC(=O)c2ccccc2)c1OC.
What is the InChIKey of (6-acetyl-2,3-dimethoxyphenyl) benzoate?
The InChIKey is AYXBJRJPCKQYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)13-9-10-14(20-2)16(21-3)15(13)22-17(19)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of (6-acetyl-2,3-dimethoxyphenyl) benzoate?
(6-acetyl-2,3-dimethoxyphenyl) benzoate has a molecular weight of 300.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2,3-dimethoxyphenyl) benzoate is sourced from PubChem (CID 118066026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).