6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid

C25H20N4O3 — CID 169069488

IUPAC6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(N=[N+]=[N-])ccc4n3)cc2)cc1
InChIInChI=1S/C25H20N4O3/c1-2-13-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(30)31)21-14-19(28-29-26)9-12-23(21)27-24/h3-12,14-15H,2,13H2,1H3,(H,30,31)
InChIKeyISWRNPYTJSWGTE-UHFFFAOYSA-N
MW424.46 g/mol
LogP7.00
Rot. Bonds7

About 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid

6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 169069488) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
PubChem CID169069488
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(N=[N+]=[N-])ccc4n3)cc2)cc1
InChIInChI=1S/C25H20N4O3/c1-2-13-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(30)31)21-14-19(28-29-26)9-12-23(21)27-24/h3-12,14-15H,2,13H2,1H3,(H,30,31)
InChIKeyISWRNPYTJSWGTE-UHFFFAOYSA-N
XLogP7.00
TPSA108.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid (CID 169069488) is 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid is CCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(N=[N+]=[N-])ccc4n3)cc2)cc1.
What is the InChIKey of 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is ISWRNPYTJSWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-13-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(30)31)21-14-19(28-29-26)9-12-23(21)27-24/h3-12,14-15H,2,13H2,1H3,(H,30,31).
What are the key properties of 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid?
6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 169069488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).