N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide

C18H18BrNO2 — CID 54549729

IUPACN-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide
SMILESCC(=O)NCC=C(C)c1ccc(Oc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-13(11-12-20-14(2)21)15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyZJBJTUXMUMWHSL-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.78
Rot. Bonds5

About N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide

N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide (PubChem CID 54549729) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide
PubChem CID54549729
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC NameN-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide
SMILESCC(=O)NCC=C(C)c1ccc(Oc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-13(11-12-20-14(2)21)15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyZJBJTUXMUMWHSL-UHFFFAOYSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide?
The IUPAC name of N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide (CID 54549729) is N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide.
What is the SMILES notation for N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide?
The canonical SMILES for N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide is CC(=O)NCC=C(C)c1ccc(Oc2ccccc2Br)cc1.
What is the InChIKey of N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide?
The InChIKey is ZJBJTUXMUMWHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-13(11-12-20-14(2)21)15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide?
N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide has a molecular weight of 360.25 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-bromophenoxy)phenyl]but-2-enyl]acetamide is sourced from PubChem (CID 54549729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).