(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one

C23H21ClN2O3 — CID 158997888

IUPAC(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(Oc3cccnc3)cc2Cl)nc1
InChIInChI=1S/C23H21ClN2O3/c1-16(12-17(2)27)5-6-18-7-10-23(26-14-18)29-22-9-8-19(13-21(22)24)28-20-4-3-11-25-15-20/h3-11,13-16H,12H2,1-2H3/b6-5+/t16-/m0/s1
InChIKeyJQYXIQVQKZKMRY-JFDDCEBESA-N
MW408.89 g/mol
LogP6.34
Rot. Bonds8

About (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one

(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 158997888) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID158997888
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(Oc3cccnc3)cc2Cl)nc1
InChIInChI=1S/C23H21ClN2O3/c1-16(12-17(2)27)5-6-18-7-10-23(26-14-18)29-22-9-8-19(13-21(22)24)28-20-4-3-11-25-15-20/h3-11,13-16H,12H2,1-2H3/b6-5+/t16-/m0/s1
InChIKeyJQYXIQVQKZKMRY-JFDDCEBESA-N
XLogP6.34
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158182135
(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 157334794
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 162203352
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 159217723
(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 159300255
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
CID 159081663
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
(E,4R)-4-methyl-6-[4-[(5-propyl-2-pyridinyl)oxy]phenyl]hex-5-en-2-one
CID 161373324
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
tert-butyl-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enoxy]-dimethylsilane
CID 123573226

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (CID 158997888) is (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is CC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(Oc3cccnc3)cc2Cl)nc1.
What is the InChIKey of (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is JQYXIQVQKZKMRY-JFDDCEBESA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-16(12-17(2)27)5-6-18-7-10-23(26-14-18)29-22-9-8-19(13-21(22)24)28-20-4-3-11-25-15-20/h3-11,13-16H,12H2,1-2H3/b6-5+/t16-/m0/s1.
What are the key properties of (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 408.89 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 158997888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).