2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide

C18H15BrClNO3 — CID 90574764

IUPAC2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCC#CCOc2ccccc2Cl)c1
InChIInChI=1S/C18H15BrClNO3/c1-23-13-8-9-15(19)14(12-13)18(22)21-10-4-5-11-24-17-7-3-2-6-16(17)20/h2-3,6-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyVJMMQLAIRAYPQM-UHFFFAOYSA-N
MW408.68 g/mol
LogP3.92
Rot. Bonds5

About 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide

2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide (PubChem CID 90574764) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
PubChem CID90574764
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCC#CCOc2ccccc2Cl)c1
InChIInChI=1S/C18H15BrClNO3/c1-23-13-8-9-15(19)14(12-13)18(22)21-10-4-5-11-24-17-7-3-2-6-16(17)20/h2-3,6-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyVJMMQLAIRAYPQM-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 53.92
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

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
2-bromo-N-(2,6-dichlorophenyl)-5-methoxybenzamide
CID 60629817
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
2-bromo-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-methoxybenzamide
CID 43007289
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
2-bromo-N-(2-bromo-3-chlorophenyl)-5-methoxybenzamide
CID 103479738
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
methyl 2-[2-(2-chlorophenoxy)ethoxy]-4-methoxybenzoate
CID 78766506

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide (CID 90574764) is 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NCC#CCOc2ccccc2Cl)c1.
What is the InChIKey of 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide?
The InChIKey is VJMMQLAIRAYPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-23-13-8-9-15(19)14(12-13)18(22)21-10-4-5-11-24-17-7-3-2-6-16(17)20/h2-3,6-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide?
2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide has a molecular weight of 408.68 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide is sourced from PubChem (CID 90574764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).