N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide

C17H12BrCl2NO2 — CID 90576482

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H12BrCl2NO2/c18-12-4-3-5-14(10-12)23-9-2-1-8-21-17(22)15-11-13(19)6-7-16(15)20/h3-7,10-11H,8-9H2,(H,21,22)
InChIKeyUIIDUFJUQNZRIH-UHFFFAOYSA-N
MW413.10 g/mol
LogP4.57
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide

N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide (PubChem CID 90576482) has the molecular formula C17H12BrCl2NO2 and a molecular weight of 413.10 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
PubChem CID90576482
Molecular FormulaC17H12BrCl2NO2
Molecular Weight413.10 g/mol
Exact Mass410.94
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H12BrCl2NO2/c18-12-4-3-5-14(10-12)23-9-2-1-8-21-17(22)15-11-13(19)6-7-16(15)20/h3-7,10-11H,8-9H2,(H,21,22)
InChIKeyUIIDUFJUQNZRIH-UHFFFAOYSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 54.57
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]-2-chloro-5-nitrobenzamide
CID 90576492
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 90576628

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide (CID 90576482) is N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide is O=C(NCC#CCOc1cccc(Br)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide?
The InChIKey is UIIDUFJUQNZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2NO2/c18-12-4-3-5-14(10-12)23-9-2-1-8-21-17(22)15-11-13(19)6-7-16(15)20/h3-7,10-11H,8-9H2,(H,21,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide has a molecular weight of 413.10 g/mol, XLogP of 4.57, 4 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]-2,5-dichlorobenzamide is sourced from PubChem (CID 90576482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).