1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile

C27H23FN2O3 — CID 146574354

IUPAC1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C#N)c(=O)c2ccccc21
InChIInChI=1S/C27H23FN2O3/c1-16-11-20(28)12-17(2)26(16)33-24-10-9-19(27(3,4)32)13-23(24)30-15-18(14-29)25(31)21-7-5-6-8-22(21)30/h5-13,15,32H,1-4H3
InChIKeyXOPGEIDVTYLZTJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.64
Rot. Bonds4

About 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 146574354) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile
PubChem CID146574354
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C#N)c(=O)c2ccccc21
InChIInChI=1S/C27H23FN2O3/c1-16-11-20(28)12-17(2)26(16)33-24-10-9-19(27(3,4)32)13-23(24)30-15-18(14-29)25(31)21-7-5-6-8-22(21)30/h5-13,15,32H,1-4H3
InChIKeyXOPGEIDVTYLZTJ-UHFFFAOYSA-N
XLogP5.64
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile (CID 146574354) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C#N)c(=O)c2ccccc21.
What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is XOPGEIDVTYLZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-16-11-20(28)12-17(2)26(16)33-24-10-9-19(27(3,4)32)13-23(24)30-15-18(14-29)25(31)21-7-5-6-8-22(21)30/h5-13,15,32H,1-4H3.
What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile?
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 442.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 146574354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).