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

C21H24ClNO2 — CID 162203352

IUPAC(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCCCc1cccc(Oc2ccc(/C=C/[C@H](C)CC(C)=O)cn2)c1Cl
InChIInChI=1S/C21H24ClNO2/c1-4-6-18-7-5-8-19(21(18)22)25-20-12-11-17(14-23-20)10-9-15(2)13-16(3)24/h5,7-12,14-15H,4,6,13H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyZRWHHKZXVDPJRV-FEAKQIBJSA-N
MW357.88 g/mol
LogP6.11
Rot. Bonds8

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

(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 162203352) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID162203352
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCCCc1cccc(Oc2ccc(/C=C/[C@H](C)CC(C)=O)cn2)c1Cl
InChIInChI=1S/C21H24ClNO2/c1-4-6-18-7-5-8-19(21(18)22)25-20-12-11-17(14-23-20)10-9-15(2)13-16(3)24/h5,7-12,14-15H,4,6,13H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyZRWHHKZXVDPJRV-FEAKQIBJSA-N
XLogP6.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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)-4-methyl-6-[4-[(5-propyl-2-pyridinyl)oxy]phenyl]hex-5-en-2-one
CID 161373324
(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-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 157334794
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
CID 159081663
(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
N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345832
(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 159300255
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[(2S)-4-[6-(3-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123452310

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one (CID 162203352) is (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is CCCc1cccc(Oc2ccc(/C=C/[C@H](C)CC(C)=O)cn2)c1Cl.
What is the InChIKey of (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is ZRWHHKZXVDPJRV-FEAKQIBJSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-4-6-18-7-5-8-19(21(18)22)25-20-12-11-17(14-23-20)10-9-15(2)13-16(3)24/h5,7-12,14-15H,4,6,13H2,1-3H3/b10-9+/t15-/m0/s1.
What are the key properties of (E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 357.88 g/mol, XLogP of 6.11, 8 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-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 162203352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).