2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid

C24H27NO4S — CID 45270291

IUPAC2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H27NO4S/c1-2-3-7-23(24(26)27)30-21-11-8-19(9-12-21)28-15-5-16-29-20-10-13-22-18(17-20)6-4-14-25-22/h4,6,8-14,17,23H,2-3,5,7,15-16H2,1H3,(H,26,27)
InChIKeyNBVFRRBGSXLXMI-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.82
Rot. Bonds12

About 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid

2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid (PubChem CID 45270291) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid
PubChem CID45270291
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H27NO4S/c1-2-3-7-23(24(26)27)30-21-11-8-19(9-12-21)28-15-5-16-29-20-10-13-22-18(17-20)6-4-14-25-22/h4,6,8-14,17,23H,2-3,5,7,15-16H2,1H3,(H,26,27)
InChIKeyNBVFRRBGSXLXMI-UHFFFAOYSA-N
XLogP5.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid (CID 45270291) is 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid?
The InChIKey is NBVFRRBGSXLXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-2-3-7-23(24(26)27)30-21-11-8-19(9-12-21)28-15-5-16-29-20-10-13-22-18(17-20)6-4-14-25-22/h4,6,8-14,17,23H,2-3,5,7,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid?
2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid has a molecular weight of 425.55 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45270291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).