6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid

C30H31FN2O3 — CID 156802368

IUPAC6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)nc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-4-5-6-7-8-17-36-24-13-9-21(10-14-24)22-11-15-28(32-20-22)29-19-26(30(34)35)25-18-23(31)12-16-27(25)33-29/h9-16,18-20H,2-8,17H2,1H3,(H,34,35)
InChIKeyUAJXGSOXDSCBID-UHFFFAOYSA-N
MW486.59 g/mol
LogP7.93
Rot. Bonds12

About 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid

6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid (PubChem CID 156802368) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
PubChem CID156802368
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)nc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-4-5-6-7-8-17-36-24-13-9-21(10-14-24)22-11-15-28(32-20-22)29-19-26(30(34)35)25-18-23(31)12-16-27(25)33-29/h9-16,18-20H,2-8,17H2,1H3,(H,34,35)
InChIKeyUAJXGSOXDSCBID-UHFFFAOYSA-N
XLogP7.93
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
CID 175339893
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
CID 101445710
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
sodium;2-[4-(4-butoxyphenyl)phenyl]-6-methylquinoline-4-carboxylic acid;2-[4-[4-(ethylamino)phenyl]phenyl]-6-methylquinoline-4-carboxylic acid;6-fluoro-2-[4-(4-nonoxyphenyl)phenyl]quinoline-4-carboxylate;6-methyl-2-[4-[4-(methylamino)phenyl]phenyl]quinoline-4-carboxylic acid;6-methyl-2-[4-(3-propylphenyl)phenyl]quinoline-4-carboxylic acid
CID 158232455
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid (CID 156802368) is 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid is CCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)nc2)cc1.
What is the InChIKey of 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid?
The InChIKey is UAJXGSOXDSCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-2-3-4-5-6-7-8-17-36-24-13-9-21(10-14-24)22-11-15-28(32-20-22)29-19-26(30(34)35)25-18-23(31)12-16-27(25)33-29/h9-16,18-20H,2-8,17H2,1H3,(H,34,35).
What are the key properties of 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid?
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid has a molecular weight of 486.59 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 156802368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).