ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate

C23H26ClNO4 — CID 159081663

IUPACethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
SMILESCCCc1ccc(Oc2ccc(/C=C/[C@H](C)CC(=O)C(=O)OCC)cn2)c(Cl)c1
InChIInChI=1S/C23H26ClNO4/c1-4-6-17-9-11-21(19(24)14-17)29-22-12-10-18(15-25-22)8-7-16(3)13-20(26)23(27)28-5-2/h7-12,14-16H,4-6,13H2,1-3H3/b8-7+/t16-/m0/s1
InChIKeyKAXYZLPMIWHMAS-WAVCKPEOSA-N
MW415.92 g/mol
LogP5.65
Rot. Bonds10

About ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate

ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate (PubChem CID 159081663) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
PubChem CID159081663
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Nameethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
SMILESCCCc1ccc(Oc2ccc(/C=C/[C@H](C)CC(=O)C(=O)OCC)cn2)c(Cl)c1
InChIInChI=1S/C23H26ClNO4/c1-4-6-17-9-11-21(19(24)14-17)29-22-12-10-18(15-25-22)8-7-16(3)13-20(26)23(27)28-5-2/h7-12,14-16H,4-6,13H2,1-3H3/b8-7+/t16-/m0/s1
InChIKeyKAXYZLPMIWHMAS-WAVCKPEOSA-N
XLogP5.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate 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)-6-[6-[2-chloro-4-(2-methylpropylsulfonyl)phenoxy]-3-pyridinyl]-4-methylhex-5-en-2-one
CID 157334794
(E,4R)-6-[6-(2-chloro-3-propylphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 162203352
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-chloro-4-pyridin-3-yloxyphenoxy)-3-pyridinyl]-4-methylhex-5-en-2-one
CID 158997888
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
CID 118346067
tert-butyl-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enoxy]-dimethylsilane
CID 123573226
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate?
The IUPAC name of ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate (CID 159081663) is ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate.
What is the SMILES notation for ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate?
The canonical SMILES for ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate is CCCc1ccc(Oc2ccc(/C=C/[C@H](C)CC(=O)C(=O)OCC)cn2)c(Cl)c1.
What is the InChIKey of ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate?
The InChIKey is KAXYZLPMIWHMAS-WAVCKPEOSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-4-6-17-9-11-21(19(24)14-17)29-22-12-10-18(15-25-22)8-7-16(3)13-20(26)23(27)28-5-2/h7-12,14-16H,4-6,13H2,1-3H3/b8-7+/t16-/m0/s1.
What are the key properties of ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate?
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate has a molecular weight of 415.92 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate is sourced from PubChem (CID 159081663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).