5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene

C50H47Cl2IN4O8 — CID 162111374

IUPAC5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene
SMILESClc1cccc(I)c1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(O)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(Cl)c3)ccc21
InChIInChI=1S/C25H23ClN2O4.C19H20N2O4.C6H4ClI/c1-27-21-11-12-22(32-19-10-5-9-18(26)16-19)20(15-17-7-3-2-4-8-17)23(21)24(30)28(25(27)31)13-6-14-29;1-20-15-8-9-16(23)14(12-13-6-3-2-4-7-13)17(15)18(24)21(19(20)25)10-5-11-22;7-5-2-1-3-6(8)4-5/h2-5,7-12,16,29H,6,13-15H2,1H3;2-4,6-9,22-23H,5,10-12H2,1H3;1-4H
InChIKeyZGEUAXFYBHDLEW-UHFFFAOYSA-N
MW1029.76 g/mol
LogP8.44
Rot. Bonds12

About 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene

5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene (PubChem CID 162111374) has the molecular formula C50H47Cl2IN4O8 and a molecular weight of 1029.76 g/mol. Its IUPAC name is 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene.

Molecular Properties

Compound Name5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene
PubChem CID162111374
Molecular FormulaC50H47Cl2IN4O8
Molecular Weight1029.76 g/mol
Exact Mass1028.18
IUPAC Name5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene
SMILESClc1cccc(I)c1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(O)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(Cl)c3)ccc21
InChIInChI=1S/C25H23ClN2O4.C19H20N2O4.C6H4ClI/c1-27-21-11-12-22(32-19-10-5-9-18(26)16-19)20(15-17-7-3-2-4-8-17)23(21)24(30)28(25(27)31)13-6-14-29;1-20-15-8-9-16(23)14(12-13-6-3-2-4-7-13)17(15)18(24)21(19(20)25)10-5-11-22;7-5-2-1-3-6(8)4-5/h2-5,7-12,16,29H,6,13-15H2,1H3;2-4,6-9,22-23H,5,10-12H2,1H3;1-4H
InChIKeyZGEUAXFYBHDLEW-UHFFFAOYSA-N
XLogP8.44
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.76
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene?
The IUPAC name of 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene (CID 162111374) is 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene.
What is the SMILES notation for 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene?
The canonical SMILES for 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene is Clc1cccc(I)c1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(O)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(Cl)c3)ccc21.
What is the InChIKey of 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene?
The InChIKey is ZGEUAXFYBHDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4.C19H20N2O4.C6H4ClI/c1-27-21-11-12-22(32-19-10-5-9-18(26)16-19)20(15-17-7-3-2-4-8-17)23(21)24(30)28(25(27)31)13-6-14-29;1-20-15-8-9-16(23)14(12-13-6-3-2-4-7-13)17(15)18(24)21(19(20)25)10-5-11-22;7-5-2-1-3-6(8)4-5/h2-5,7-12,16,29H,6,13-15H2,1H3;2-4,6-9,22-23H,5,10-12H2,1H3;1-4H.
What are the key properties of 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene?
5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene has a molecular weight of 1029.76 g/mol, XLogP of 8.44, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-hydroxy-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;1-chloro-3-iodobenzene is sourced from PubChem (CID 162111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).