2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid

C26H22INO3 — CID 170148625

IUPAC2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(I)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22INO3/c1-2-3-14-31-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-16-23(26(29)30)22-15-20(27)10-13-24(22)28-25/h4-13,15-16H,2-3,14H2,1H3,(H,29,30)
InChIKeyUQFGWVOHJBTBTF-UHFFFAOYSA-N
MW523.37 g/mol
LogP7.05
Rot. Bonds7

About 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid

2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid (PubChem CID 170148625) has the molecular formula C26H22INO3 and a molecular weight of 523.37 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
PubChem CID170148625
Molecular FormulaC26H22INO3
Molecular Weight523.37 g/mol
Exact Mass523.06
IUPAC Name2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(I)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22INO3/c1-2-3-14-31-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-16-23(26(29)30)22-15-20(27)10-13-24(22)28-25/h4-13,15-16H,2-3,14H2,1H3,(H,29,30)
InChIKeyUQFGWVOHJBTBTF-UHFFFAOYSA-N
XLogP7.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 169069488
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368
2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 25218882
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
CID 7139668
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
6-ethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711645
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid (CID 170148625) is 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid is CCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(I)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid?
The InChIKey is UQFGWVOHJBTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22INO3/c1-2-3-14-31-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-16-23(26(29)30)22-15-20(27)10-13-24(22)28-25/h4-13,15-16H,2-3,14H2,1H3,(H,29,30).
What are the key properties of 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid?
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid has a molecular weight of 523.37 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid is sourced from PubChem (CID 170148625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).