(2-acetyl-3-methoxyphenyl) 4-methylbenzoate

C17H16O4 — CID 10334058

IUPAC(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
SMILESCOc1cccc(OC(=O)c2ccc(C)cc2)c1C(C)=O
InChIInChI=1S/C17H16O4/c1-11-7-9-13(10-8-11)17(19)21-15-6-4-5-14(20-3)16(15)12(2)18/h4-10H,1-3H3
InChIKeyQVVPVVPCPYFELU-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.43
Rot. Bonds4

About (2-acetyl-3-methoxyphenyl) 4-methylbenzoate

(2-acetyl-3-methoxyphenyl) 4-methylbenzoate (PubChem CID 10334058) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2-acetyl-3-methoxyphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
PubChem CID10334058
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
SMILESCOc1cccc(OC(=O)c2ccc(C)cc2)c1C(C)=O
InChIInChI=1S/C17H16O4/c1-11-7-9-13(10-8-11)17(19)21-15-6-4-5-14(20-3)16(15)12(2)18/h4-10H,1-3H3
InChIKeyQVVPVVPCPYFELU-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
CID 101020837
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-methoxyphenyl) 4-methylbenzoate?
The IUPAC name of (2-acetyl-3-methoxyphenyl) 4-methylbenzoate (CID 10334058) is (2-acetyl-3-methoxyphenyl) 4-methylbenzoate.
What is the SMILES notation for (2-acetyl-3-methoxyphenyl) 4-methylbenzoate?
The canonical SMILES for (2-acetyl-3-methoxyphenyl) 4-methylbenzoate is COc1cccc(OC(=O)c2ccc(C)cc2)c1C(C)=O.
What is the InChIKey of (2-acetyl-3-methoxyphenyl) 4-methylbenzoate?
The InChIKey is QVVPVVPCPYFELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11-7-9-13(10-8-11)17(19)21-15-6-4-5-14(20-3)16(15)12(2)18/h4-10H,1-3H3.
What are the key properties of (2-acetyl-3-methoxyphenyl) 4-methylbenzoate?
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate has a molecular weight of 284.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-methoxyphenyl) 4-methylbenzoate is sourced from PubChem (CID 10334058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).