4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one

C20H16Cl2N2O3 — CID 6977164

IUPAC4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C20H16Cl2N2O3/c1-12-16(10-14-6-4-3-5-7-14)20(26)24(23-12)19(25)13(2)27-18-9-8-15(21)11-17(18)22/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyBIXJJFLJIHMJHV-CYBMUJFWSA-N
MW403.27 g/mol
LogP4.59
Rot. Bonds4

About 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one

4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one (PubChem CID 6977164) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one
PubChem CID6977164
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C20H16Cl2N2O3/c1-12-16(10-14-6-4-3-5-7-14)20(26)24(23-12)19(25)13(2)27-18-9-8-15(21)11-17(18)22/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyBIXJJFLJIHMJHV-CYBMUJFWSA-N
XLogP4.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-1-phenothiazin-10-ylpropan-1-one
CID 2898826
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 7314860
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
(2S)-2-(2,4-dichlorophenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide
CID 1010977
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
1-[2-(2,4-dichlorophenoxy)propanoyl]-2-methylindole-3-carbaldehyde
CID 102552616
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid
CID 99969716
(2R)-2-(2,4-dichlorophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)propanamide
CID 1337108

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one?
The IUPAC name of 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one (CID 6977164) is 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one?
The canonical SMILES for 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one is CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one?
The InChIKey is BIXJJFLJIHMJHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-12-16(10-14-6-4-3-5-7-14)20(26)24(23-12)19(25)13(2)27-18-9-8-15(21)11-17(18)22/h3-11,13H,1-2H3/t13-/m1/s1.
What are the key properties of 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one?
4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one has a molecular weight of 403.27 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-5-methylpyrazol-3-one is sourced from PubChem (CID 6977164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).