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

C19H21ClN2O3 — CID 118344348

IUPACN-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCCOc1ccc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-4-24-16-8-9-18(17(20)11-16)25-19-10-7-15(12-21-19)6-5-13(2)22-14(3)23/h5-13H,4H2,1-3H3,(H,22,23)/b6-5+/t13-/m0/s1
InChIKeyCQMACGRIWWWPIM-GFUIURDCSA-N
MW360.84 g/mol
LogP4.46
Rot. Bonds7

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

N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118344348) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118344348
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC NameN-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCCOc1ccc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-4-24-16-8-9-18(17(20)11-16)25-19-10-7-15(12-21-19)6-5-13(2)22-14(3)23/h5-13H,4H2,1-3H3,(H,22,23)/b6-5+/t13-/m0/s1
InChIKeyCQMACGRIWWWPIM-GFUIURDCSA-N
XLogP4.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118344348) is N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is CCOc1ccc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)c(Cl)c1.
What is the InChIKey of N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is CQMACGRIWWWPIM-GFUIURDCSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-4-24-16-8-9-18(17(20)11-16)25-19-10-7-15(12-21-19)6-5-13(2)22-14(3)23/h5-13H,4H2,1-3H3,(H,22,23)/b6-5+/t13-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 360.84 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).