N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

C17H16BrClN2O2 — CID 118344596

IUPACN-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(Br)c(Cl)c2)nc1
InChIInChI=1S/C17H16BrClN2O2/c1-11(21-12(2)22)3-4-13-5-8-17(20-10-13)23-14-6-7-15(18)16(19)9-14/h3-11H,1-2H3,(H,21,22)/b4-3+/t11-/m0/s1
InChIKeyFCIYHWFNXLIXDK-UFFNRZRYSA-N
MW395.68 g/mol
LogP4.83
Rot. Bonds5

About N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118344596) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118344596
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC NameN-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(Br)c(Cl)c2)nc1
InChIInChI=1S/C17H16BrClN2O2/c1-11(21-12(2)22)3-4-13-5-8-17(20-10-13)23-14-6-7-15(18)16(19)9-14/h3-11H,1-2H3,(H,21,22)/b4-3+/t11-/m0/s1
InChIKeyFCIYHWFNXLIXDK-UFFNRZRYSA-N
XLogP4.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345832
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
N-[(E,2S)-4-[6-(4-propan-2-yloxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344356
N-[(2S)-4-[6-(3-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123452310
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
N-[(E,2S)-4-[6-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344359
N-[(E,2S)-4-[6-[2-(cyclopropylmethoxy)pyrimidin-5-yl]oxy-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345770
N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291
N-[(E,2S)-4-[6-[2-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118346103
N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 71515599
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118344596) is N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(Br)c(Cl)c2)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is FCIYHWFNXLIXDK-UFFNRZRYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-11(21-12(2)22)3-4-13-5-8-17(20-10-13)23-14-6-7-15(18)16(19)9-14/h3-11H,1-2H3,(H,21,22)/b4-3+/t11-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 395.68 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).