N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide

C22H18BrNO2 — CID 90576529

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C22H18BrNO2/c23-19-10-6-11-20(16-19)26-14-4-3-13-24-22(25)15-18-9-5-8-17-7-1-2-12-21(17)18/h1-2,5-12,16H,13-15H2,(H,24,25)
InChIKeyXWXDQZUNAQMPEV-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.34
Rot. Bonds5

About N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide

N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide (PubChem CID 90576529) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
PubChem CID90576529
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C22H18BrNO2/c23-19-10-6-11-20(16-19)26-14-4-3-13-24-22(25)15-18-9-5-8-17-7-1-2-12-21(17)18/h1-2,5-12,16H,13-15H2,(H,24,25)
InChIKeyXWXDQZUNAQMPEV-UHFFFAOYSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.34
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

N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide (CID 90576529) is N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)NCC#CCOc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide?
The InChIKey is XWXDQZUNAQMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2/c23-19-10-6-11-20(16-19)26-14-4-3-13-24-22(25)15-18-9-5-8-17-7-1-2-12-21(17)18/h1-2,5-12,16H,13-15H2,(H,24,25).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide has a molecular weight of 408.30 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 90576529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).