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

C23H20ClF2NO4S — CID 89444529

IUPAC1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H20ClF2NO4S/c24-17-7-9-22(31-14-15-6-8-18(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)
InChIKeyHUJYRRAXSPBSHF-UHFFFAOYSA-N
MW479.93 g/mol
LogP5.40
Rot. Bonds6

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

1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (PubChem CID 89444529) has the molecular formula C23H20ClF2NO4S and a molecular weight of 479.93 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
PubChem CID89444529
Molecular FormulaC23H20ClF2NO4S
Molecular Weight479.93 g/mol
Exact Mass479.08
IUPAC Name1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H20ClF2NO4S/c24-17-7-9-22(31-14-15-6-8-18(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)
InChIKeyHUJYRRAXSPBSHF-UHFFFAOYSA-N
XLogP5.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.93
LogP ≤ 55.40
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-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The IUPAC name of 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (CID 89444529) is 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.
What is the SMILES notation for 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The canonical SMILES for 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is O=S(=O)(O)c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The InChIKey is HUJYRRAXSPBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO4S/c24-17-7-9-22(31-14-15-6-8-18(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-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid has a molecular weight of 479.93 g/mol, XLogP of 5.40, 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-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is sourced from PubChem (CID 89444529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).