N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide

C20H19FN2O3 — CID 144549854

IUPACN-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide
SMILESC#C[C@@H](/C=C/c1ccc(Oc2cc(F)cc(OCC)c2)nc1)NC(C)=O
InChIInChI=1S/C20H19FN2O3/c1-4-17(23-14(3)24)8-6-15-7-9-20(22-13-15)26-19-11-16(21)10-18(12-19)25-5-2/h1,6-13,17H,5H2,2-3H3,(H,23,24)/b8-6+/t17-/m0/s1
InChIKeyHBMDSFQIQQXDPB-JKNJVXJCSA-N
MW354.38 g/mol
LogP3.56
Rot. Bonds7

About N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide

N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide (PubChem CID 144549854) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide
PubChem CID144549854
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC NameN-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide
SMILESC#C[C@@H](/C=C/c1ccc(Oc2cc(F)cc(OCC)c2)nc1)NC(C)=O
InChIInChI=1S/C20H19FN2O3/c1-4-17(23-14(3)24)8-6-15-7-9-20(22-13-15)26-19-11-16(21)10-18(12-19)25-5-2/h1,6-13,17H,5H2,2-3H3,(H,23,24)/b8-6+/t17-/m0/s1
InChIKeyHBMDSFQIQQXDPB-JKNJVXJCSA-N
XLogP3.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-4-[6-(3-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123452310
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[(E,2S)-4-[6-(4-propan-2-yloxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344356
N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344596
N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345832
N-[(E,2S)-4-[6-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344359
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
N-[(E,2S)-4-[6-[2-(cyclopropylmethoxy)pyrimidin-5-yl]oxy-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345770
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
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

Frequently Asked Questions

What is the IUPAC name of N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide?
The IUPAC name of N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide (CID 144549854) is N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide.
What is the SMILES notation for N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide?
The canonical SMILES for N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide is C#C[C@@H](/C=C/c1ccc(Oc2cc(F)cc(OCC)c2)nc1)NC(C)=O.
What is the InChIKey of N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide?
The InChIKey is HBMDSFQIQQXDPB-JKNJVXJCSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-4-17(23-14(3)24)8-6-15-7-9-20(22-13-15)26-19-11-16(21)10-18(12-19)25-5-2/h1,6-13,17H,5H2,2-3H3,(H,23,24)/b8-6+/t17-/m0/s1.
What are the key properties of N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide?
N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide has a molecular weight of 354.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3R)-1-[6-(3-ethoxy-5-fluorophenoxy)-3-pyridinyl]pent-1-en-4-yn-3-yl]acetamide is sourced from PubChem (CID 144549854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).