1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid

C23H20Cl2FNO4S — CID 89444208

IUPAC1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H20Cl2FNO4S/c24-17-8-9-22(31-14-15-6-7-18(25)12-20(15)26)16(11-17)13-27-10-2-3-19-21(27)4-1-5-23(19)32(28,29)30/h1,4-9,11-12H,2-3,10,13-14H2,(H,28,29,30)
InChIKeyQVFLIUPFBMYHHM-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.91
Rot. Bonds6

About 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid

1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (PubChem CID 89444208) has the molecular formula C23H20Cl2FNO4S and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
PubChem CID89444208
Molecular FormulaC23H20Cl2FNO4S
Molecular Weight496.39 g/mol
Exact Mass495.05
IUPAC Name1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H20Cl2FNO4S/c24-17-8-9-22(31-14-15-6-7-18(25)12-20(15)26)16(11-17)13-27-10-2-3-19-21(27)4-1-5-23(19)32(28,29)30/h1,4-9,11-12H,2-3,10,13-14H2,(H,28,29,30)
InChIKeyQVFLIUPFBMYHHM-UHFFFAOYSA-N
XLogP5.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The IUPAC name of 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (CID 89444208) is 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.
What is the SMILES notation for 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The canonical SMILES for 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is O=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.
What is the InChIKey of 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The InChIKey is QVFLIUPFBMYHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO4S/c24-17-8-9-22(31-14-15-6-7-18(25)12-20(15)26)16(11-17)13-27-10-2-3-19-21(27)4-1-5-23(19)32(28,29)30/h1,4-9,11-12H,2-3,10,13-14H2,(H,28,29,30).
What are the key properties of 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid has a molecular weight of 496.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is sourced from PubChem (CID 89444208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).