2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C26H25Cl2N2O3+ — CID 67135719

IUPAC2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.C9H8Cl2O3/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h3-13H,1-2H3;2-5H,1H3,(H,12,13)/q+1;
InChIKeyQKYYTPJWEGKSHO-UHFFFAOYSA-N
MW484.40 g/mol
LogP6.03
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 67135719) has the molecular formula C26H25Cl2N2O3+ and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID67135719
Molecular FormulaC26H25Cl2N2O3+
Molecular Weight484.40 g/mol
Exact Mass483.12
IUPAC Name2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.C9H8Cl2O3/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h3-13H,1-2H3;2-5H,1H3,(H,12,13)/q+1;
InChIKeyQKYYTPJWEGKSHO-UHFFFAOYSA-N
XLogP6.03
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 67135719) is 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is CC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is QKYYTPJWEGKSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.C9H8Cl2O3/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h3-13H,1-2H3;2-5H,1H3,(H,12,13)/q+1;.
What are the key properties of 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 484.40 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 67135719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).