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

C20H22ClNO2 — CID 158182135

IUPAC(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc(C)c(C)cc2Cl)nc1
InChIInChI=1S/C20H22ClNO2/c1-13(9-16(4)23)5-6-17-7-8-20(22-12-17)24-19-11-15(3)14(2)10-18(19)21/h5-8,10-13H,9H2,1-4H3/b6-5+/t13-/m0/s1
InChIKeyFYSLWZNIKQMEJQ-GFUIURDCSA-N
MW343.85 g/mol
LogP5.77
Rot. Bonds6

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

(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 158182135) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID158182135
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc(C)c(C)cc2Cl)nc1
InChIInChI=1S/C20H22ClNO2/c1-13(9-16(4)23)5-6-17-7-8-20(22-12-17)24-19-11-15(3)14(2)10-18(19)21/h5-8,10-13H,9H2,1-4H3/b6-5+/t13-/m0/s1
InChIKeyFYSLWZNIKQMEJQ-GFUIURDCSA-N
XLogP5.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(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-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 157334794
(E,4R)-6-[6-(2-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158997888
(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-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
(E,4R)-4-methyl-6-[4-[(5-propyl-2-pyridinyl)oxy]phenyl]hex-5-en-2-one
CID 161373324
(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 159300255
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbaldehyde
CID 80631862
N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (CID 158182135) is (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is CC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc(C)c(C)cc2Cl)nc1.
What is the InChIKey of (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is FYSLWZNIKQMEJQ-GFUIURDCSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-13(9-16(4)23)5-6-17-7-8-20(22-12-17)24-19-11-15(3)14(2)10-18(19)21/h5-8,10-13H,9H2,1-4H3/b6-5+/t13-/m0/s1.
What are the key properties of (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 343.85 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[6-(2-chloro-4,5-dimethylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 158182135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).