5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide

C16H12FNO2 — CID 71615327

IUPAC5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(F)cc2C(N)=O)cc1
InChIInChI=1S/C16H12FNO2/c1-20-14-8-3-11(4-9-14)2-5-12-6-7-13(17)10-15(12)16(18)19/h3-4,6-10H,1H3,(H2,18,19)
InChIKeyLQVGRIGGYGLEJJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.33
Rot. Bonds2

About 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide

5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide (PubChem CID 71615327) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
PubChem CID71615327
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(F)cc2C(N)=O)cc1
InChIInChI=1S/C16H12FNO2/c1-20-14-8-3-11(4-9-14)2-5-12-6-7-13(17)10-15(12)16(18)19/h3-4,6-10H,1H3,(H2,18,19)
InChIKeyLQVGRIGGYGLEJJ-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
CID 142840319
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
2-(3,5-dimethoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 63675108
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide?
The IUPAC name of 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide (CID 71615327) is 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide.
What is the SMILES notation for 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide?
The canonical SMILES for 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide is COc1ccc(C#Cc2ccc(F)cc2C(N)=O)cc1.
What is the InChIKey of 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide?
The InChIKey is LQVGRIGGYGLEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-14-8-3-11(4-9-14)2-5-12-6-7-13(17)10-15(12)16(18)19/h3-4,6-10H,1H3,(H2,18,19).
What are the key properties of 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide?
5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide has a molecular weight of 269.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide is sourced from PubChem (CID 71615327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).