methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate

C15H12FNO4 — CID 70556532

IUPACmethyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(F)cc(N)c2O)cc1
InChIInChI=1S/C15H12FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,19H,17H2,1H3
InChIKeySGLSPPOBUJAKJB-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.13
Rot. Bonds3

About methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate

methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate (PubChem CID 70556532) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate
PubChem CID70556532
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Namemethyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(F)cc(N)c2O)cc1
InChIInChI=1S/C15H12FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,19H,17H2,1H3
InChIKeySGLSPPOBUJAKJB-UHFFFAOYSA-N
XLogP2.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-fluoro-2-hydroxyphenyl)-(4-chlorophenyl)methanone
CID 13192784
methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
CID 70554655
methyl 4-(2-chloro-4-fluorobenzoyl)benzoate
CID 175059139
CID 170307924
CID 170307924
(3-amino-5-chloro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone;hydrochloride
CID 70554532
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 4-(2-aminothiophene-3-carbonyl)benzoate
CID 59783735
methyl 3,5-difluorobenzoate
CID 2775360
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
(4-aminophenyl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 95425026
(2-amino-4-fluorophenyl)-(4-ethylphenyl)methanone
CID 113417691
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate?
The IUPAC name of methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate (CID 70556532) is methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate.
What is the SMILES notation for methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate?
The canonical SMILES for methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate is COC(=O)c1ccc(C(=O)c2cc(F)cc(N)c2O)cc1.
What is the InChIKey of methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate?
The InChIKey is SGLSPPOBUJAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,19H,17H2,1H3.
What are the key properties of methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate?
methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate has a molecular weight of 289.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate is sourced from PubChem (CID 70556532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).