3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

C25H19ClN4O4 — CID 53061366

IUPAC3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5cccc(Cl)c5)c(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C25H19ClN4O4/c1-2-33-19-9-6-16(7-10-19)22-28-23(34-29-22)17-8-11-20-21(13-17)27-25(32)30(24(20)31)14-15-4-3-5-18(26)12-15/h3-13H,2,14H2,1H3,(H,27,32)
InChIKeyKUBFNFJLWDHQIW-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.51
Rot. Bonds6

About 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (PubChem CID 53061366) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
PubChem CID53061366
Molecular FormulaC25H19ClN4O4
Molecular Weight474.90 g/mol
Exact Mass474.11
IUPAC Name3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5cccc(Cl)c5)c(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C25H19ClN4O4/c1-2-33-19-9-6-16(7-10-19)22-28-23(34-29-22)17-8-11-20-21(13-17)27-25(32)30(24(20)31)14-15-4-3-5-18(26)12-15/h3-13H,2,14H2,1H3,(H,27,32)
InChIKeyKUBFNFJLWDHQIW-UHFFFAOYSA-N
XLogP4.51
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061337
3-[(4-fluorophenyl)methyl]-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-quinazoline-2,4-dione
CID 53061368
3-[(3-methoxyphenyl)methyl]-7-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061240
3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061229
7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methoxyethyl)-1H-quinazoline-2,4-dione
CID 53061281
3-[(2-fluorophenyl)methyl]-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061332
7-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-1H-quinazoline-2,4-dione
CID 53061396
3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061269
3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061324
1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 154861667
3-(3-phenylpropyl)-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061322
6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065834

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (CID 53061366) is 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is CCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5cccc(Cl)c5)c(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The InChIKey is KUBFNFJLWDHQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c1-2-33-19-9-6-16(7-10-19)22-28-23(34-29-22)17-8-11-20-21(13-17)27-25(32)30(24(20)31)14-15-4-3-5-18(26)12-15/h3-13H,2,14H2,1H3,(H,27,32).
What are the key properties of 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione has a molecular weight of 474.90 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53061366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).