(4-acetyloxyphenyl) 2,4-dimethoxybenzoate

C17H16O6 — CID 59769025

IUPAC(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C17H16O6/c1-11(18)22-12-4-6-13(7-5-12)23-17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3
InChIKeyXLZGWBHVKDKACF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.85
Rot. Bonds5

About (4-acetyloxyphenyl) 2,4-dimethoxybenzoate

(4-acetyloxyphenyl) 2,4-dimethoxybenzoate (PubChem CID 59769025) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-acetyloxyphenyl) 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
PubChem CID59769025
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C17H16O6/c1-11(18)22-12-4-6-13(7-5-12)23-17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3
InChIKeyXLZGWBHVKDKACF-UHFFFAOYSA-N
XLogP2.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.85
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-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
(3,4-dimethoxyphenyl) acetate
CID 593001
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
CID 134322443
2,4-dimethoxybenzoate
CID 6947027
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl) 2,4-dimethoxybenzoate?
The IUPAC name of (4-acetyloxyphenyl) 2,4-dimethoxybenzoate (CID 59769025) is (4-acetyloxyphenyl) 2,4-dimethoxybenzoate.
What is the SMILES notation for (4-acetyloxyphenyl) 2,4-dimethoxybenzoate?
The canonical SMILES for (4-acetyloxyphenyl) 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(C)=O)cc2)c(OC)c1.
What is the InChIKey of (4-acetyloxyphenyl) 2,4-dimethoxybenzoate?
The InChIKey is XLZGWBHVKDKACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-11(18)22-12-4-6-13(7-5-12)23-17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3.
What are the key properties of (4-acetyloxyphenyl) 2,4-dimethoxybenzoate?
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate has a molecular weight of 316.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl) 2,4-dimethoxybenzoate is sourced from PubChem (CID 59769025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).