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

C30H30FNO3 — CID 146574349

IUPAC1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2(C)CC2)c(=O)c2ccccc21
InChIInChI=1S/C30H30FNO3/c1-18-14-21(31)15-19(2)28(18)35-26-11-10-20(29(3,4)34)16-25(26)32-17-23(30(5)12-13-30)27(33)22-8-6-7-9-24(22)32/h6-11,14-17,34H,12-13H2,1-5H3
InChIKeyWCXSLDISBVKYNF-UHFFFAOYSA-N
MW471.57 g/mol
LogP6.82
Rot. Bonds5

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

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one (PubChem CID 146574349) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one
PubChem CID146574349
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2(C)CC2)c(=O)c2ccccc21
InChIInChI=1S/C30H30FNO3/c1-18-14-21(31)15-19(2)28(18)35-26-11-10-20(29(3,4)34)16-25(26)32-17-23(30(5)12-13-30)27(33)22-8-6-7-9-24(22)32/h6-11,14-17,34H,12-13H2,1-5H3
InChIKeyWCXSLDISBVKYNF-UHFFFAOYSA-N
XLogP6.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3-(1-methylcyclopropyl)quinolin-4-one?
The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one (CID 146574349) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one.
What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one?
The canonical SMILES for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C2(C)CC2)c(=O)c2ccccc21.
What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one?
The InChIKey is WCXSLDISBVKYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-18-14-21(31)15-19(2)28(18)35-26-11-10-20(29(3,4)34)16-25(26)32-17-23(30(5)12-13-30)27(33)22-8-6-7-9-24(22)32/h6-11,14-17,34H,12-13H2,1-5H3.
What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one?
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-(1-methylcyclopropyl)quinolin-4-one has a molecular weight of 471.57 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-(1-methylcyclopropyl)quinolin-4-one is sourced from PubChem (CID 146574349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).