3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid

C17H15Cl2NO5S — CID 87467256

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)O)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO5S/c18-12-1-4-16(14(19)9-12)25-6-5-10-7-11-8-13(26(22,23)24)2-3-15(11)20-17(10)21/h1-4,8-10H,5-7H2,(H,20,21)(H,22,23,24)
InChIKeyQCNLHHBXOFAHHZ-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.82
Rot. Bonds5

About 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid

3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid (PubChem CID 87467256) has the molecular formula C17H15Cl2NO5S and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid
PubChem CID87467256
Molecular FormulaC17H15Cl2NO5S
Molecular Weight416.28 g/mol
Exact Mass415.00
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)O)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO5S/c18-12-1-4-16(14(19)9-12)25-6-5-10-7-11-8-13(26(22,23)24)2-3-15(11)20-17(10)21/h1-4,8-10H,5-7H2,(H,20,21)(H,22,23,24)
InChIKeyQCNLHHBXOFAHHZ-UHFFFAOYSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,4-dichlorophenoxy)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 59347425
[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite
CID 143333880
3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 147317463
3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
CID 162171148
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 15951922
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
4-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylpiperazin-2-one
CID 56574948
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
(2S)-N-[3-(2,4-dichlorophenoxy)propyl]-5-oxopyrrolidine-2-carboxamide
CID 95040802
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
N-cyclopentyl-1-[2-(2,4-dichlorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 19164445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid (CID 87467256) is 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid is O=C1Nc2ccc(S(=O)(=O)O)cc2CC1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid?
The InChIKey is QCNLHHBXOFAHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO5S/c18-12-1-4-16(14(19)9-12)25-6-5-10-7-11-8-13(26(22,23)24)2-3-15(11)20-17(10)21/h1-4,8-10H,5-7H2,(H,20,21)(H,22,23,24).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid?
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid has a molecular weight of 416.28 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid is sourced from PubChem (CID 87467256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).