8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid

C29H33NO4 — CID 24991101

IUPAC8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid
SMILESCC(CC#CC(=O)O)CCC(O)c1cc2ccccc2nc1OCCCCCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-22(11-10-17-28(32)33)18-19-27(31)25-21-24-15-7-8-16-26(24)30-29(25)34-20-9-3-6-14-23-12-4-2-5-13-23/h2,4-5,7-8,12-13,15-16,21-22,27,31H,3,6,9,11,14,18-20H2,1H3,(H,32,33)
InChIKeyQBNDZQJXYWABAI-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.95
Rot. Bonds12

About 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid

8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid (PubChem CID 24991101) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid.

Molecular Properties

Compound Name8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid
PubChem CID24991101
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid
SMILESCC(CC#CC(=O)O)CCC(O)c1cc2ccccc2nc1OCCCCCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-22(11-10-17-28(32)33)18-19-27(31)25-21-24-15-7-8-16-26(24)30-29(25)34-20-9-3-6-14-23-12-4-2-5-13-23/h2,4-5,7-8,12-13,15-16,21-22,27,31H,3,6,9,11,14,18-20H2,1H3,(H,32,33)
InChIKeyQBNDZQJXYWABAI-UHFFFAOYSA-N
XLogP5.95
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
CID 129010635
2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
CID 129010643
4-(2-phenylethoxy)but-2-ynoic acid
CID 71727445
2,3-didodecoxyquinoxaline
CID 139934452
3-(3-methylquinolin-2-yl)oxy-N-propan-2-ylpropan-1-amine
CID 63229031
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
15-phenylpentadecane-1,1-diol
CID 139927269
4-phenylbutyl 2-heptylundecanoate
CID 129279311
2,3-bis(2-methoxyethoxy)quinoline
CID 140540726
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid?
The IUPAC name of 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid (CID 24991101) is 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid.
What is the SMILES notation for 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid?
The canonical SMILES for 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid is CC(CC#CC(=O)O)CCC(O)c1cc2ccccc2nc1OCCCCCc1ccccc1.
What is the InChIKey of 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid?
The InChIKey is QBNDZQJXYWABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-22(11-10-17-28(32)33)18-19-27(31)25-21-24-15-7-8-16-26(24)30-29(25)34-20-9-3-6-14-23-12-4-2-5-13-23/h2,4-5,7-8,12-13,15-16,21-22,27,31H,3,6,9,11,14,18-20H2,1H3,(H,32,33).
What are the key properties of 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid?
8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid is sourced from PubChem (CID 24991101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).