5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline

C28H26FNO2 — CID 58026963

IUPAC5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESC#Cc1cccc(OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C28H26FNO2/c1-6-19-8-7-9-21(14-19)32-17-24-22(23-11-10-20(29)15-26(23)31-5)12-13-25-27(24)18(2)16-28(3,4)30-25/h1,7-16,30H,17H2,2-5H3
InChIKeyUOCQIMYMQVYKLT-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.67
Rot. Bonds5

About 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline

5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline (PubChem CID 58026963) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
PubChem CID58026963
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Name5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESC#Cc1cccc(OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C28H26FNO2/c1-6-19-8-7-9-21(14-19)32-17-24-22(23-11-10-20(29)15-26(23)31-5)12-13-25-27(24)18(2)16-28(3,4)30-25/h1,7-16,30H,17H2,2-5H3
InChIKeyUOCQIMYMQVYKLT-UHFFFAOYSA-N
XLogP6.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline (CID 58026963) is 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline is C#Cc1cccc(OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1.
What is the InChIKey of 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The InChIKey is UOCQIMYMQVYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-6-19-8-7-9-21(14-19)32-17-24-22(23-11-10-20(29)15-26(23)31-5)12-13-25-27(24)18(2)16-28(3,4)30-25/h1,7-16,30H,17H2,2-5H3.
What are the key properties of 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline has a molecular weight of 427.52 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).