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

C26H22FNO3 — CID 147415820

IUPAC2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO3/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)
InChIKeyDRMZRHKQJBRLJI-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.59
Rot. Bonds7

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

2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 147415820) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID147415820
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO3/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)
InChIKeyDRMZRHKQJBRLJI-UHFFFAOYSA-N
XLogP6.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid (CID 147415820) is 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid is CCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is DRMZRHKQJBRLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/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-fluoroquinoline-4-carboxylic acid?
2-[4-(4-butoxyphenyl)phenyl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 6.59, 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-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 147415820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).