2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid

C24H18FNO3 — CID 71816638

IUPAC2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc(C)c1Oc1ccccc1
InChIInChI=1S/C24H18FNO3/c1-14-10-16(11-15(2)23(14)29-18-6-4-3-5-7-18)22-13-20(24(27)28)19-12-17(25)8-9-21(19)26-22/h3-13H,1-2H3,(H,27,28)
InChIKeyZHHCFYMIQHXBFC-UHFFFAOYSA-N
MW387.41 g/mol
LogP6.15
Rot. Bonds4

About 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid

2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid (PubChem CID 71816638) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid
PubChem CID71816638
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc(C)c1Oc1ccccc1
InChIInChI=1S/C24H18FNO3/c1-14-10-16(11-15(2)23(14)29-18-6-4-3-5-7-18)22-13-20(24(27)28)19-12-17(25)8-9-21(19)26-22/h3-13H,1-2H3,(H,27,28)
InChIKeyZHHCFYMIQHXBFC-UHFFFAOYSA-N
XLogP6.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid (CID 71816638) is 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid is Cc1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc(C)c1Oc1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is ZHHCFYMIQHXBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-14-10-16(11-15(2)23(14)29-18-6-4-3-5-7-18)22-13-20(24(27)28)19-12-17(25)8-9-21(19)26-22/h3-13H,1-2H3,(H,27,28).
What are the key properties of 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid?
2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 71816638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).