(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate

C16H14FNO3 — CID 176947356

IUPAC(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
SMILESCNc1cc(F)cc(C(=O)Oc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C16H14FNO3/c1-10(19)11-3-5-15(6-4-11)21-16(20)12-7-13(17)9-14(8-12)18-2/h3-9,18H,1-2H3
InChIKeyHLEQEAQZDKVPJK-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.29
Rot. Bonds4

About (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate

(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate (PubChem CID 176947356) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
PubChem CID176947356
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
SMILESCNc1cc(F)cc(C(=O)Oc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C16H14FNO3/c1-10(19)11-3-5-15(6-4-11)21-16(20)12-7-13(17)9-14(8-12)18-2/h3-9,18H,1-2H3
InChIKeyHLEQEAQZDKVPJK-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
CID 20591302
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
(4-acetylphenyl) 3-methylbenzoate
CID 795319
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
1-[3-methoxy-5-(methylamino)phenyl]ethanone
CID 137398658
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
CID 58616826
1-[3-(ethylamino)-5-fluorophenyl]ethanone
CID 82535672
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate?
The IUPAC name of (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate (CID 176947356) is (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate.
What is the SMILES notation for (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate?
The canonical SMILES for (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate is CNc1cc(F)cc(C(=O)Oc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate?
The InChIKey is HLEQEAQZDKVPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-10(19)11-3-5-15(6-4-11)21-16(20)12-7-13(17)9-14(8-12)18-2/h3-9,18H,1-2H3.
What are the key properties of (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate?
(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate has a molecular weight of 287.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate is sourced from PubChem (CID 176947356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).