4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide

C17H13Cl2NO2 — CID 90574833

IUPAC4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO2/c18-14-9-7-13(8-10-14)17(21)20-11-3-4-12-22-16-6-2-1-5-15(16)19/h1-2,5-10H,11-12H2,(H,20,21)
InChIKeyFIYMBPPKRVZVPF-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide

4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide (PubChem CID 90574833) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
PubChem CID90574833
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO2/c18-14-9-7-13(8-10-14)17(21)20-11-3-4-12-22-16-6-2-1-5-15(16)19/h1-2,5-10H,11-12H2,(H,20,21)
InChIKeyFIYMBPPKRVZVPF-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
N-(4-naphthalen-1-yloxybut-2-ynyl)benzamide
CID 90578060
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90574502
4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
CID 90575120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide (CID 90574833) is 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide is O=C(NCC#CCOc1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide?
The InChIKey is FIYMBPPKRVZVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c18-14-9-7-13(8-10-14)17(21)20-11-3-4-12-22-16-6-2-1-5-15(16)19/h1-2,5-10H,11-12H2,(H,20,21).
What are the key properties of 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide?
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide has a molecular weight of 334.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).