2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid

C28H26FNO3 — CID 69000886

IUPAC2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid
SMILESCC(C)(C)C(c1ccccc1)c1cc(OCc2ccc3cc(F)ccc3n2)ccc1C(=O)O
InChIInChI=1S/C28H26FNO3/c1-28(2,3)26(18-7-5-4-6-8-18)24-16-22(12-13-23(24)27(31)32)33-17-21-11-9-19-15-20(29)10-14-25(19)30-21/h4-16,26H,17H2,1-3H3,(H,31,32)
InChIKeyKWLASCJOWPGSLB-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.83
Rot. Bonds6

About 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid

2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid (PubChem CID 69000886) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid
PubChem CID69000886
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid
SMILESCC(C)(C)C(c1ccccc1)c1cc(OCc2ccc3cc(F)ccc3n2)ccc1C(=O)O
InChIInChI=1S/C28H26FNO3/c1-28(2,3)26(18-7-5-4-6-8-18)24-16-22(12-13-23(24)27(31)32)33-17-21-11-9-19-15-20(29)10-14-25(19)30-21/h4-16,26H,17H2,1-3H3,(H,31,32)
InChIKeyKWLASCJOWPGSLB-UHFFFAOYSA-N
XLogP6.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid?
The IUPAC name of 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid (CID 69000886) is 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid?
The canonical SMILES for 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid is CC(C)(C)C(c1ccccc1)c1cc(OCc2ccc3cc(F)ccc3n2)ccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid?
The InChIKey is KWLASCJOWPGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-28(2,3)26(18-7-5-4-6-8-18)24-16-22(12-13-23(24)27(31)32)33-17-21-11-9-19-15-20(29)10-14-25(19)30-21/h4-16,26H,17H2,1-3H3,(H,31,32).
What are the key properties of 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid?
2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid has a molecular weight of 443.52 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 69000886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).