3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one

C29H28FNO3 — CID 146575575

IUPAC3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2CC2)c(=O)c2ccccc21
InChIInChI=1S/C29H28FNO3/c1-17-13-21(30)14-18(2)28(17)34-26-12-11-20(29(3,4)33)15-25(26)31-16-23(19-9-10-19)27(32)22-7-5-6-8-24(22)31/h5-8,11-16,19,33H,9-10H2,1-4H3
InChIKeyPAGBPWZTTGFELJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.64
Rot. Bonds5

About 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one

3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one (PubChem CID 146575575) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
PubChem CID146575575
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2CC2)c(=O)c2ccccc21
InChIInChI=1S/C29H28FNO3/c1-17-13-21(30)14-18(2)28(17)34-26-12-11-20(29(3,4)33)15-25(26)31-16-23(19-9-10-19)27(32)22-7-5-6-8-24(22)31/h5-8,11-16,19,33H,9-10H2,1-4H3
InChIKeyPAGBPWZTTGFELJ-UHFFFAOYSA-N
XLogP6.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The IUPAC name of 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one (CID 146575575) is 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one.
What is the SMILES notation for 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The canonical SMILES for 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2CC2)c(=O)c2ccccc21.
What is the InChIKey of 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The InChIKey is PAGBPWZTTGFELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-17-13-21(30)14-18(2)28(17)34-26-12-11-20(29(3,4)33)15-25(26)31-16-23(19-9-10-19)27(32)22-7-5-6-8-24(22)31/h5-8,11-16,19,33H,9-10H2,1-4H3.
What are the key properties of 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one has a molecular weight of 457.55 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one is sourced from PubChem (CID 146575575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).