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

C19H20ClFN2O3 — CID 118344346

IUPACN-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCCF)cc2Cl)nc1
InChIInChI=1S/C19H20ClFN2O3/c1-13(23-14(2)24)3-4-15-5-8-19(22-12-15)26-18-7-6-16(11-17(18)20)25-10-9-21/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)/b4-3+/t13-/m0/s1
InChIKeyBJCYMMYHZTWZTF-OOPCZODUSA-N
MW378.83 g/mol
LogP4.41
Rot. Bonds8

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

N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118344346) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118344346
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC NameN-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCCF)cc2Cl)nc1
InChIInChI=1S/C19H20ClFN2O3/c1-13(23-14(2)24)3-4-15-5-8-19(22-12-15)26-18-7-6-16(11-17(18)20)25-10-9-21/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)/b4-3+/t13-/m0/s1
InChIKeyBJCYMMYHZTWZTF-OOPCZODUSA-N
XLogP4.41
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.41
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-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118344346) is N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCCF)cc2Cl)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is BJCYMMYHZTWZTF-OOPCZODUSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-13(23-14(2)24)3-4-15-5-8-19(22-12-15)26-18-7-6-16(11-17(18)20)25-10-9-21/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)/b4-3+/t13-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-[2-chloro-4-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 378.83 g/mol, XLogP of 4.41, 8 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-(2-fluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).