2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline

C26H23F2NO — CID 170148996

IUPAC2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C)c4cc(F)ccc4n3)cc2F)cc1
InChIInChI=1S/C26H23F2NO/c1-3-4-13-30-21-9-5-18(6-10-21)22-11-7-19(15-24(22)28)26-14-17(2)23-16-20(27)8-12-25(23)29-26/h5-12,14-16H,3-4,13H2,1-2H3
InChIKeySSLLULWOZFFLMV-UHFFFAOYSA-N
MW403.47 g/mol
LogP7.33
Rot. Bonds6

About 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline

2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline (PubChem CID 170148996) has the molecular formula C26H23F2NO and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline
PubChem CID170148996
Molecular FormulaC26H23F2NO
Molecular Weight403.47 g/mol
Exact Mass403.17
IUPAC Name2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C)c4cc(F)ccc4n3)cc2F)cc1
InChIInChI=1S/C26H23F2NO/c1-3-4-13-30-21-9-5-18(6-10-21)22-11-7-19(15-24(22)28)26-14-17(2)23-16-20(27)8-12-25(23)29-26/h5-12,14-16H,3-4,13H2,1-2H3
InChIKeySSLLULWOZFFLMV-UHFFFAOYSA-N
XLogP7.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-4-methylquinoline
CID 170149031
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde
CID 170149077
[5-(4-ethoxyphenyl)-2-(6-fluoro-4-methylquinolin-2-yl)phenyl]phosphane
CID 170148962
2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
CID 175339893
[2-[3-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]-4-methylquinolin-6-yl]phosphane
CID 170149479
6-fluoro-2-[4-[2-(methoxymethyl)phenyl]phenyl]-4-methylquinoline
CID 170148664
2-[4-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-3-fluorophenyl]-4-methyl-6-(trifluoromethyl)quinoline
CID 170149105
2-[4-(4-butoxyphenyl)phenyl]-6-fluoro-4H-quinolin-4-ide;cobalt
CID 153380334
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline?
The IUPAC name of 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline (CID 170148996) is 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline?
The canonical SMILES for 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline is CCCCOc1ccc(-c2ccc(-c3cc(C)c4cc(F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline?
The InChIKey is SSLLULWOZFFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO/c1-3-4-13-30-21-9-5-18(6-10-21)22-11-7-19(15-24(22)28)26-14-17(2)23-16-20(27)8-12-25(23)29-26/h5-12,14-16H,3-4,13H2,1-2H3.
What are the key properties of 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline?
2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline has a molecular weight of 403.47 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline is sourced from PubChem (CID 170148996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).