6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid

C25H20FNO3 — CID 147591599

IUPAC6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C25H20FNO3/c1-15(2)30-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-14-22(25(28)29)21-13-19(26)9-12-23(21)27-24/h3-15H,1-2H3,(H,28,29)
InChIKeyFYJYBFSHWXCLIN-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.19
Rot. Bonds5

About 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid

6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 147591599) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid
PubChem CID147591599
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C25H20FNO3/c1-15(2)30-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-14-22(25(28)29)21-13-19(26)9-12-23(21)27-24/h3-15H,1-2H3,(H,28,29)
InChIKeyFYJYBFSHWXCLIN-UHFFFAOYSA-N
XLogP6.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid (CID 147591599) is 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid is CC(C)Oc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1.
What is the InChIKey of 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is FYJYBFSHWXCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-15(2)30-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-14-22(25(28)29)21-13-19(26)9-12-23(21)27-24/h3-15H,1-2H3,(H,28,29).
What are the key properties of 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid?
6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(4-propan-2-yloxyphenyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 147591599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).