(4-acetylphenyl) 2,6-dimethoxybenzoate

C17H16O5 — CID 795776

IUPAC(4-acetylphenyl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-11(18)12-7-9-13(10-8-12)22-17(19)16-14(20-2)5-4-6-15(16)21-3/h4-10H,1-3H3
InChIKeyPTUYJYYAAUDPOF-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.13
Rot. Bonds5

About (4-acetylphenyl) 2,6-dimethoxybenzoate

(4-acetylphenyl) 2,6-dimethoxybenzoate (PubChem CID 795776) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4-acetylphenyl) 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2,6-dimethoxybenzoate
PubChem CID795776
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4-acetylphenyl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-11(18)12-7-9-13(10-8-12)22-17(19)16-14(20-2)5-4-6-15(16)21-3/h4-10H,1-3H3
InChIKeyPTUYJYYAAUDPOF-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

(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
acetyl 2,6-dimethoxybenzoate
CID 57154954
(4-acetylphenyl) 3-methylbenzoate
CID 795319
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2,6-dimethoxybenzoate?
The IUPAC name of (4-acetylphenyl) 2,6-dimethoxybenzoate (CID 795776) is (4-acetylphenyl) 2,6-dimethoxybenzoate.
What is the SMILES notation for (4-acetylphenyl) 2,6-dimethoxybenzoate?
The canonical SMILES for (4-acetylphenyl) 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) 2,6-dimethoxybenzoate?
The InChIKey is PTUYJYYAAUDPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)12-7-9-13(10-8-12)22-17(19)16-14(20-2)5-4-6-15(16)21-3/h4-10H,1-3H3.
What are the key properties of (4-acetylphenyl) 2,6-dimethoxybenzoate?
(4-acetylphenyl) 2,6-dimethoxybenzoate 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 (4-acetylphenyl) 2,6-dimethoxybenzoate is sourced from PubChem (CID 795776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).