5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide

C17H14ClNO2 — CID 138974959

IUPAC5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
SMILESCON(C)C(=O)c1cc(Cl)ccc1C#Cc1ccccc1
InChIInChI=1S/C17H14ClNO2/c1-19(21-2)17(20)16-12-15(18)11-10-14(16)9-8-13-6-4-3-5-7-13/h3-7,10-12H,1-2H3
InChIKeyUIVJSHZOSXPIBX-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.37
Rot. Bonds2

About 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide

5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide (PubChem CID 138974959) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
PubChem CID138974959
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
SMILESCON(C)C(=O)c1cc(Cl)ccc1C#Cc1ccccc1
InChIInChI=1S/C17H14ClNO2/c1-19(21-2)17(20)16-12-15(18)11-10-14(16)9-8-13-6-4-3-5-7-13/h3-7,10-12H,1-2H3
InChIKeyUIVJSHZOSXPIBX-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
CID 172557182
4-chloro-N-methoxy-N-methyl-2-(trifluoromethyl)benzamide
CID 162570663
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1-N,4-N-dimethoxy-1-N,4-N-dimethylnaphthalene-1,4-dicarboxamide
CID 71406304
(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
CID 151021949
2-hydroxybenzoic acid;2-hydroxy-N-methoxy-N-methylbenzamide
CID 158439697
2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
N-methoxy-N-methyl-2-phosphanylquinoline-4-carboxamide
CID 135294171
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
CID 151541378
5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
CID 71534440
1-N,2-N-dimethoxy-1-N,2-N-dimethyl-3,6-diphenylbenzene-1,2-dicarboxamide
CID 58668872
ethane;2-hydroxy-N-methoxy-N-methyl-3-phenylbenzamide
CID 142000932

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide?
The IUPAC name of 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide (CID 138974959) is 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide.
What is the SMILES notation for 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide?
The canonical SMILES for 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide is CON(C)C(=O)c1cc(Cl)ccc1C#Cc1ccccc1.
What is the InChIKey of 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide?
The InChIKey is UIVJSHZOSXPIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-19(21-2)17(20)16-12-15(18)11-10-14(16)9-8-13-6-4-3-5-7-13/h3-7,10-12H,1-2H3.
What are the key properties of 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide?
5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide is sourced from PubChem (CID 138974959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).