1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one

C27H25F3N2O4 — CID 157292824

IUPAC1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one
SMILESCOc1cc2cc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C(F)(F)F)no4)cc3)cnc2cc1OC
InChIInChI=1S/C27H25F3N2O4/c1-26(2,27(28,29)30)25-13-21(36-32-25)12-20(33)9-16-5-7-17(8-6-16)19-10-18-11-23(34-3)24(35-4)14-22(18)31-15-19/h5-8,10-11,13-15H,9,12H2,1-4H3
InChIKeyBAZPMEYHFDOQAW-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.10
Rot. Bonds8

About 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one

1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one (PubChem CID 157292824) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one
PubChem CID157292824
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one
SMILESCOc1cc2cc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C(F)(F)F)no4)cc3)cnc2cc1OC
InChIInChI=1S/C27H25F3N2O4/c1-26(2,27(28,29)30)25-13-21(36-32-25)12-20(33)9-16-5-7-17(8-6-16)19-10-18-11-23(34-3)24(35-4)14-22(18)31-15-19/h5-8,10-11,13-15H,9,12H2,1-4H3
InChIKeyBAZPMEYHFDOQAW-UHFFFAOYSA-N
XLogP6.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one (CID 157292824) is 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one is COc1cc2cc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C(F)(F)F)no4)cc3)cnc2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one?
The InChIKey is BAZPMEYHFDOQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-26(2,27(28,29)30)25-13-21(36-32-25)12-20(33)9-16-5-7-17(8-6-16)19-10-18-11-23(34-3)24(35-4)14-22(18)31-15-19/h5-8,10-11,13-15H,9,12H2,1-4H3.
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one?
1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one has a molecular weight of 498.50 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one is sourced from PubChem (CID 157292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).