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

C22H26ClNO4S — CID 157334794

IUPAC(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(S(=O)(=O)CC(C)C)cc2Cl)nc1
InChIInChI=1S/C22H26ClNO4S/c1-15(2)14-29(26,27)19-8-9-21(20(23)12-19)28-22-10-7-18(13-24-22)6-5-16(3)11-17(4)25/h5-10,12-13,15-16H,11,14H2,1-4H3/b6-5+/t16-/m0/s1
InChIKeyBFSFJUWURIPREA-JFDDCEBESA-N
MW435.97 g/mol
LogP5.59
Rot. Bonds9

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

(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 157334794) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID157334794
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(S(=O)(=O)CC(C)C)cc2Cl)nc1
InChIInChI=1S/C22H26ClNO4S/c1-15(2)14-29(26,27)19-8-9-21(20(23)12-19)28-22-10-7-18(13-24-22)6-5-16(3)11-17(4)25/h5-10,12-13,15-16H,11,14H2,1-4H3/b6-5+/t16-/m0/s1
InChIKeyBFSFJUWURIPREA-JFDDCEBESA-N
XLogP5.59
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158997888
(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-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 162203352
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
CID 159081663
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 159300255
(E,4R)-4-methyl-6-[4-[(5-propyl-2-pyridinyl)oxy]phenyl]hex-5-en-2-one
CID 161373324
N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291
tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
CID 118346067
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one (CID 157334794) is (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one is CC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc(S(=O)(=O)CC(C)C)cc2Cl)nc1.
What is the InChIKey of (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is BFSFJUWURIPREA-JFDDCEBESA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-15(2)14-29(26,27)19-8-9-21(20(23)12-19)28-22-10-7-18(13-24-22)6-5-16(3)11-17(4)25/h5-10,12-13,15-16H,11,14H2,1-4H3/b6-5+/t16-/m0/s1.
What are the key properties of (E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 435.97 g/mol, XLogP of 5.59, 9 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-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 157334794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).