5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione

C26H23F3N2O4 — CID 118873088

IUPAC5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C26H23F3N2O4/c1-30-22-12-11-20(18-9-5-10-19(16-18)35-26(27,28)29)21(15-17-7-3-2-4-8-17)23(22)24(33)31(25(30)34)13-6-14-32/h2-5,7-12,16,32H,6,13-15H2,1H3
InChIKeyXGQMAQHQMRPRKK-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.24
Rot. Bonds7

About 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione

5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione (PubChem CID 118873088) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione
PubChem CID118873088
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C26H23F3N2O4/c1-30-22-12-11-20(18-9-5-10-19(16-18)35-26(27,28)29)21(15-17-7-3-2-4-8-17)23(22)24(33)31(25(30)34)13-6-14-32/h2-5,7-12,16,32H,6,13-15H2,1H3
InChIKeyXGQMAQHQMRPRKK-UHFFFAOYSA-N
XLogP4.24
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione?
The IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione (CID 118873088) is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione.
What is the SMILES notation for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione?
The canonical SMILES for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione?
The InChIKey is XGQMAQHQMRPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-30-22-12-11-20(18-9-5-10-19(16-18)35-26(27,28)29)21(15-17-7-3-2-4-8-17)23(22)24(33)31(25(30)34)13-6-14-32/h2-5,7-12,16,32H,6,13-15H2,1H3.
What are the key properties of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione?
5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione has a molecular weight of 484.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-dione is sourced from PubChem (CID 118873088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).