2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid

C27H24FNO3 — CID 175339893

IUPAC2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCCCOc1ccccc1-c1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1C
InChIInChI=1S/C27H24FNO3/c1-3-4-13-32-26-8-6-5-7-21(26)20-11-9-18(14-17(20)2)25-16-23(27(30)31)22-15-19(28)10-12-24(22)29-25/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,31)
InChIKeyBRARBLZARVGHSE-UHFFFAOYSA-N
MW429.49 g/mol
LogP6.89
Rot. Bonds7

About 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid

2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 175339893) has the molecular formula C27H24FNO3 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID175339893
Molecular FormulaC27H24FNO3
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Name2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCCCOc1ccccc1-c1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1C
InChIInChI=1S/C27H24FNO3/c1-3-4-13-32-26-8-6-5-7-21(26)20-11-9-18(14-17(20)2)25-16-23(27(30)31)22-15-19(28)10-12-24(22)29-25/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,31)
InChIKeyBRARBLZARVGHSE-UHFFFAOYSA-N
XLogP6.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 56.89
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-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid (CID 175339893) is 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid is CCCCOc1ccccc1-c1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1C.
What is the InChIKey of 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is BRARBLZARVGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO3/c1-3-4-13-32-26-8-6-5-7-21(26)20-11-9-18(14-17(20)2)25-16-23(27(30)31)22-15-19(28)10-12-24(22)29-25/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid?
2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 429.49 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 175339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).