4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid

C17H16O5 — CID 102584485

IUPAC4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-10(18)11-4-6-12(7-5-11)16-14(21-2)8-13(17(19)20)9-15(16)22-3/h4-9H,1-3H3,(H,19,20)
InChIKeyIOQZCTDUTUCTOY-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.27
Rot. Bonds5

About 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid

4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid (PubChem CID 102584485) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid
PubChem CID102584485
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-10(18)11-4-6-12(7-5-11)16-14(21-2)8-13(17(19)20)9-15(16)22-3/h4-9H,1-3H3,(H,19,20)
InChIKeyIOQZCTDUTUCTOY-UHFFFAOYSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid (CID 102584485) is 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1-c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid?
The InChIKey is IOQZCTDUTUCTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-10(18)11-4-6-12(7-5-11)16-14(21-2)8-13(17(19)20)9-15(16)22-3/h4-9H,1-3H3,(H,19,20).
What are the key properties of 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid?
4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 102584485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).