2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

C22H18F3N3O5 — CID 117075462

IUPAC2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3.C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15;3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);(H,6,7)
InChIKeyRXQZTXODIUILMI-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.58
Rot. Bonds3

About 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (PubChem CID 117075462) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
PubChem CID117075462
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3.C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15;3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);(H,6,7)
InChIKeyRXQZTXODIUILMI-UHFFFAOYSA-N
XLogP4.58
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (CID 117075462) is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The InChIKey is RXQZTXODIUILMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C2HF3O2/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15;3-2(4,5)1(6)7/h2-5,7-10,14H,6,11H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid has a molecular weight of 461.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).