methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate

C16H12FNO2 — CID 138543131

IUPACmethyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C#Cc2cccc(F)c2)c1
InChIInChI=1S/C16H12FNO2/c1-20-16(19)13-7-8-15(18)12(10-13)6-5-11-3-2-4-14(17)9-11/h2-4,7-10H,18H2,1H3
InChIKeyJWTDMBXLENAQHS-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.59
Rot. Bonds1

About methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate

methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate (PubChem CID 138543131) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
PubChem CID138543131
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Namemethyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C#Cc2cccc(F)c2)c1
InChIInChI=1S/C16H12FNO2/c1-20-16(19)13-7-8-15(18)12(10-13)6-5-11-3-2-4-14(17)9-11/h2-4,7-10H,18H2,1H3
InChIKeyJWTDMBXLENAQHS-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluorobenzoate
CID 521184
methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
CID 142421016
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 4-amino-3-methoxybenzoate
CID 602411
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate (CID 138543131) is methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate is COC(=O)c1ccc(N)c(C#Cc2cccc(F)c2)c1.
What is the InChIKey of methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate?
The InChIKey is JWTDMBXLENAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-16(19)13-7-8-15(18)12(10-13)6-5-11-3-2-4-14(17)9-11/h2-4,7-10H,18H2,1H3.
What are the key properties of methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate?
methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate has a molecular weight of 269.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate is sourced from PubChem (CID 138543131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).