methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate

C16H13BrFNO4 — CID 56543969

IUPACmethyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C16H13BrFNO4/c1-23-16(22)10-3-2-4-13(15(10)21)19-14(20)8-9-5-6-12(18)11(17)7-9/h2-7,21H,8H2,1H3,(H,19,20)
InChIKeyNHBXUMQUMZLKDV-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate

methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate (PubChem CID 56543969) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate
PubChem CID56543969
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Namemethyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C16H13BrFNO4/c1-23-16(22)10-3-2-4-13(15(10)21)19-14(20)8-9-5-6-12(18)11(17)7-9/h2-7,21H,8H2,1H3,(H,19,20)
InChIKeyNHBXUMQUMZLKDV-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543383
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
3-[[2-(3-bromophenyl)acetyl]amino]-2-hydroxybenzoic acid
CID 104832973
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
N-(3-acetyl-2-hydroxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 23354625
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate (CID 56543969) is methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)Cc2ccc(F)c(Br)c2)c1O.
What is the InChIKey of methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate?
The InChIKey is NHBXUMQUMZLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-23-16(22)10-3-2-4-13(15(10)21)19-14(20)8-9-5-6-12(18)11(17)7-9/h2-7,21H,8H2,1H3,(H,19,20).
What are the key properties of methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate?
methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate has a molecular weight of 382.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56543969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).