3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione

C132H116F4N10O19 — CID 163715469

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(-c3cccc(C(F)(F)F)c3C)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3CC)c(=O)c3ccccc32)cc1.Cc1cccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)c1.O=C(CO)c1ccc(Cn2c(=O)n(CCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O3.C26H21F3N2O3.C26H21FN2O3.C26H22N2O6.C26H24N2O4/c1-3-21-9-5-6-10-22(21)17-18-29-27(32)24-11-7-8-12-25(24)30(28(29)33)19-20-13-15-23(16-14-20)26(31)4-2;1-3-23(32)18-13-11-17(12-14-18)15-30-22-9-5-4-7-19(22)24(33)31(25(30)34)21-10-6-8-20(16(21)2)26(27,28)29;1-2-20(30)16-15-18-11-13-19(14-12-18)17-28-23-9-5-3-7-21(23)25(31)29(26(28)32)24-10-6-4-8-22(24)27;29-15-22(30)19-8-5-18(6-9-19)14-28-21-4-2-1-3-20(21)25(31)27(26(28)32)12-11-17-7-10-23-24(13-17)34-16-33-23;1-18-5-4-6-19(15-18)13-14-27-25(31)22-7-2-3-8-23(22)28(26(27)32)16-20-9-11-21(12-10-20)24(30)17-29/h5-16H,3-4,17-19H2,1-2H3;4-14H,3,15H2,1-2H3;3-16H,2,17H2,1H3;1-10,13,29H,11-12,14-16H2;2-12,15,29H,13-14,16-17H2,1H3/b;;16-15+;;
InChIKeyKMYSNIGHASZPMG-XDEXXCHBSA-N
MW2222.42 g/mol
LogP19.36
Rot. Bonds33

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione

3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione (PubChem CID 163715469) has the molecular formula C132H116F4N10O19 and a molecular weight of 2222.42 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione
PubChem CID163715469
Molecular FormulaC132H116F4N10O19
Molecular Weight2222.42 g/mol
Exact Mass2220.84
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(-c3cccc(C(F)(F)F)c3C)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3CC)c(=O)c3ccccc32)cc1.Cc1cccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)c1.O=C(CO)c1ccc(Cn2c(=O)n(CCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O3.C26H21F3N2O3.C26H21FN2O3.C26H22N2O6.C26H24N2O4/c1-3-21-9-5-6-10-22(21)17-18-29-27(32)24-11-7-8-12-25(24)30(28(29)33)19-20-13-15-23(16-14-20)26(31)4-2;1-3-23(32)18-13-11-17(12-14-18)15-30-22-9-5-4-7-19(22)24(33)31(25(30)34)21-10-6-8-20(16(21)2)26(27,28)29;1-2-20(30)16-15-18-11-13-19(14-12-18)17-28-23-9-5-3-7-21(23)25(31)29(26(28)32)24-10-6-4-8-22(24)27;29-15-22(30)19-8-5-18(6-9-19)14-28-21-4-2-1-3-20(21)25(31)27(26(28)32)12-11-17-7-10-23-24(13-17)34-16-33-23;1-18-5-4-6-19(15-18)13-14-27-25(31)22-7-2-3-8-23(22)28(26(27)32)16-20-9-11-21(12-10-20)24(30)17-29/h5-16H,3-4,17-19H2,1-2H3;4-14H,3,15H2,1-2H3;3-16H,2,17H2,1H3;1-10,13,29H,11-12,14-16H2;2-12,15,29H,13-14,16-17H2,1H3/b;;16-15+;;
InChIKeyKMYSNIGHASZPMG-XDEXXCHBSA-N
XLogP19.36
TPSA364.27 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.42
LogP ≤ 519.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione (CID 163715469) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione is CCC(=O)/C=C/c1ccc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(-c3cccc(C(F)(F)F)c3C)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3CC)c(=O)c3ccccc32)cc1.Cc1cccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)c1.O=C(CO)c1ccc(Cn2c(=O)n(CCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione?
The InChIKey is KMYSNIGHASZPMG-XDEXXCHBSA-N. The full InChI is InChI=1S/C28H28N2O3.C26H21F3N2O3.C26H21FN2O3.C26H22N2O6.C26H24N2O4/c1-3-21-9-5-6-10-22(21)17-18-29-27(32)24-11-7-8-12-25(24)30(28(29)33)19-20-13-15-23(16-14-20)26(31)4-2;1-3-23(32)18-13-11-17(12-14-18)15-30-22-9-5-4-7-19(22)24(33)31(25(30)34)21-10-6-8-20(16(21)2)26(27,28)29;1-2-20(30)16-15-18-11-13-19(14-12-18)17-28-23-9-5-3-7-21(23)25(31)29(26(28)32)24-10-6-4-8-22(24)27;29-15-22(30)19-8-5-18(6-9-19)14-28-21-4-2-1-3-20(21)25(31)27(26(28)32)12-11-17-7-10-23-24(13-17)34-16-33-23;1-18-5-4-6-19(15-18)13-14-27-25(31)22-7-2-3-8-23(22)28(26(27)32)16-20-9-11-21(12-10-20)24(30)17-29/h5-16H,3-4,17-19H2,1-2H3;4-14H,3,15H2,1-2H3;3-16H,2,17H2,1H3;1-10,13,29H,11-12,14-16H2;2-12,15,29H,13-14,16-17H2,1H3/b;;16-15+;;.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione has a molecular weight of 2222.42 g/mol, XLogP of 19.36, 33 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]quinazoline-2,4-dione;3-[2-(2-ethylphenyl)ethyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]quinazoline-2,4-dione;3-[2-methyl-3-(trifluoromethyl)phenyl]-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 163715469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).