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

C26H22FNO4 — CID 153380331

IUPAC2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCOCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO4/c1-2-31-13-14-32-21-10-7-18(8-11-21)17-3-5-19(6-4-17)25-16-23(26(29)30)22-15-20(27)9-12-24(22)28-25/h3-12,15-16H,2,13-14H2,1H3,(H,29,30)
InChIKeyWLYCAGDGAXYKFR-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.82
Rot. Bonds8

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

2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 153380331) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID153380331
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCOCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO4/c1-2-31-13-14-32-21-10-7-18(8-11-21)17-3-5-19(6-4-17)25-16-23(26(29)30)22-15-20(27)9-12-24(22)28-25/h3-12,15-16H,2,13-14H2,1H3,(H,29,30)
InChIKeyWLYCAGDGAXYKFR-UHFFFAOYSA-N
XLogP5.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid (CID 153380331) is 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid is CCOCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is WLYCAGDGAXYKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-2-31-13-14-32-21-10-7-18(8-11-21)17-3-5-19(6-4-17)25-16-23(26(29)30)22-15-20(27)9-12-24(22)28-25/h3-12,15-16H,2,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid?
2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 153380331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).