(2-acetyl-3-methoxyphenyl) benzoate

C16H14O4 — CID 14572161

IUPAC(2-acetyl-3-methoxyphenyl) benzoate
SMILESCOc1cccc(OC(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C16H14O4/c1-11(17)15-13(19-2)9-6-10-14(15)20-16(18)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyVKZWXSHCKWFEDH-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.12
Rot. Bonds4

About (2-acetyl-3-methoxyphenyl) benzoate

(2-acetyl-3-methoxyphenyl) benzoate (PubChem CID 14572161) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2-acetyl-3-methoxyphenyl) benzoate.

Molecular Properties

Compound Name(2-acetyl-3-methoxyphenyl) benzoate
PubChem CID14572161
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(2-acetyl-3-methoxyphenyl) benzoate
SMILESCOc1cccc(OC(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C16H14O4/c1-11(17)15-13(19-2)9-6-10-14(15)20-16(18)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyVKZWXSHCKWFEDH-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.12
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) 4-methylbenzoate
CID 10334058
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
CID 139895708
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
CID 101020837
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-methoxyphenyl) benzoate?
The IUPAC name of (2-acetyl-3-methoxyphenyl) benzoate (CID 14572161) is (2-acetyl-3-methoxyphenyl) benzoate.
What is the SMILES notation for (2-acetyl-3-methoxyphenyl) benzoate?
The canonical SMILES for (2-acetyl-3-methoxyphenyl) benzoate is COc1cccc(OC(=O)c2ccccc2)c1C(C)=O.
What is the InChIKey of (2-acetyl-3-methoxyphenyl) benzoate?
The InChIKey is VKZWXSHCKWFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-11(17)15-13(19-2)9-6-10-14(15)20-16(18)12-7-4-3-5-8-12/h3-10H,1-2H3.
What are the key properties of (2-acetyl-3-methoxyphenyl) benzoate?
(2-acetyl-3-methoxyphenyl) benzoate has a molecular weight of 270.28 g/mol, XLogP of 3.12, 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) benzoate is sourced from PubChem (CID 14572161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).