3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole

C25H18ClF3N2O2 — CID 157399545

IUPAC3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)(F)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1
InChIInChI=1S/C25H18ClF3N2O2/c26-15-9-13-10-22(24-18-3-1-2-4-20(18)31-33-24)32-23(13)19(12-15)16-7-8-30-21-11-14(25(27,28)29)5-6-17(16)21/h5-9,11-12,22H,1-4,10H2/t22-/m1/s1
InChIKeyBMZCQNIPLXUJOP-JOCHJYFZSA-N
MW470.88 g/mol
LogP7.12
Rot. Bonds2

About 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole

3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole (PubChem CID 157399545) has the molecular formula C25H18ClF3N2O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole.

Molecular Properties

Compound Name3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
PubChem CID157399545
Molecular FormulaC25H18ClF3N2O2
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)(F)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1
InChIInChI=1S/C25H18ClF3N2O2/c26-15-9-13-10-22(24-18-3-1-2-4-20(18)31-33-24)32-23(13)19(12-15)16-7-8-30-21-11-14(25(27,28)29)5-6-17(16)21/h5-9,11-12,22H,1-4,10H2/t22-/m1/s1
InChIKeyBMZCQNIPLXUJOP-JOCHJYFZSA-N
XLogP7.12
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The IUPAC name of 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole (CID 157399545) is 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole.
What is the SMILES notation for 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The canonical SMILES for 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole is FC(F)(F)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1.
What is the InChIKey of 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The InChIKey is BMZCQNIPLXUJOP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2/c26-15-9-13-10-22(24-18-3-1-2-4-20(18)31-33-24)32-23(13)19(12-15)16-7-8-30-21-11-14(25(27,28)29)5-6-17(16)21/h5-9,11-12,22H,1-4,10H2/t22-/m1/s1.
What are the key properties of 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole has a molecular weight of 470.88 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole is sourced from PubChem (CID 157399545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).