methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

C16H12F2O4 — CID 11808925

IUPACmethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C16H12F2O4/c1-9(19)22-15-6-3-10(7-13(15)16(20)21-2)12-5-4-11(17)8-14(12)18/h3-8H,1-2H3
InChIKeyYQZSNZALPYZSFP-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.34
Rot. Bonds3

About methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 11808925) has the molecular formula C16H12F2O4 and a molecular weight of 306.26 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
PubChem CID11808925
Molecular FormulaC16H12F2O4
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C16H12F2O4/c1-9(19)22-15-6-3-10(7-13(15)16(20)21-2)12-5-4-11(17)8-14(12)18/h3-8H,1-2H3
InChIKeyYQZSNZALPYZSFP-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.34
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

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CID 66597
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CID 119032
Isoxepac
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Methyl acetylsalicylic acid
CID 68484
p-Cresyl salicylate
CID 69091
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
Acetylsalicylsalicylic acid
CID 10745
2'-Methoxyflavone
CID 146492
Bermoprofen
CID 54204
NO-aspirin
CID 9818919
Acetylsalicylate
CID 3434975

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The IUPAC name of methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (CID 11808925) is methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The InChIKey is YQZSNZALPYZSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O4/c1-9(19)22-15-6-3-10(7-13(15)16(20)21-2)12-5-4-11(17)8-14(12)18/h3-8H,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 306.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 11808925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).