1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione

C26H21F3N2O5 — CID 163846475

IUPAC1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione
SMILESO=C(CO)c1ccc(Cn2c(=O)n(CCOc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)19-4-3-5-20(14-19)36-13-12-30-24(34)21-6-1-2-7-22(21)31(25(30)35)15-17-8-10-18(11-9-17)23(33)16-32/h1-11,14,32H,12-13,15-16H2
InChIKeyWQDBZDRUQSNSSV-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.48
Rot. Bonds8

About 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione

1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione (PubChem CID 163846475) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione
PubChem CID163846475
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Name1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione
SMILESO=C(CO)c1ccc(Cn2c(=O)n(CCOc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)19-4-3-5-20(14-19)36-13-12-30-24(34)21-6-1-2-7-22(21)31(25(30)35)15-17-8-10-18(11-9-17)23(33)16-32/h1-11,14,32H,12-13,15-16H2
InChIKeyWQDBZDRUQSNSSV-UHFFFAOYSA-N
XLogP3.48
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione (CID 163846475) is 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione is O=C(CO)c1ccc(Cn2c(=O)n(CCOc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione?
The InChIKey is WQDBZDRUQSNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c27-26(28,29)19-4-3-5-20(14-19)36-13-12-30-24(34)21-6-1-2-7-22(21)31(25(30)35)15-17-8-10-18(11-9-17)23(33)16-32/h1-11,14,32H,12-13,15-16H2.
What are the key properties of 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione?
1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione has a molecular weight of 498.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinazoline-2,4-dione is sourced from PubChem (CID 163846475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).