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

C24H18FNO3 — CID 18283964

IUPACmethyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)20-8-2-5-17(13-20)11-12-18-6-4-10-22(15-18)26-23(27)16-19-7-3-9-21(25)14-19/h2-10,13-15H,16H2,1H3,(H,26,27)
InChIKeyQOXAVQMDRTWASD-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.19
Rot. Bonds4

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

methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 18283964) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID18283964
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)20-8-2-5-17(13-20)11-12-18-6-4-10-22(15-18)26-23(27)16-19-7-3-9-21(25)14-19/h2-10,13-15H,16H2,1H3,(H,26,27)
InChIKeyQOXAVQMDRTWASD-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
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CID 18286467
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate
CID 55549663
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)acetamide
CID 8743428
3-fluoro-N-[5-[[2-(3-fluorophenyl)acetyl]amino]-2-methoxyphenyl]benzamide
CID 55725735
methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18204444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate (CID 18283964) is methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3cccc(F)c3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is QOXAVQMDRTWASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-29-24(28)20-8-2-5-17(13-20)11-12-18-6-4-10-22(15-18)26-23(27)16-19-7-3-9-21(25)14-19/h2-10,13-15H,16H2,1H3,(H,26,27).
What are the key properties of methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 387.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 18283964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).