3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C33H29FN4O4 — CID 143886447

IUPAC3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(CC)n(-c2ccc3occc3c2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1F
InChIInChI=1S/C33H29FN4O4/c1-3-5-10-28-26(32(39)38(30(4-2)35-28)23-13-14-29-22(17-23)15-16-41-29)18-21-12-11-20(19-27(21)34)24-8-6-7-9-25(24)31-36-33(40)42-37-31/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,36,37,40)
InChIKeyYROWJQWHNDUDBR-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.62
Rot. Bonds9

About 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143886447) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID143886447
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(CC)n(-c2ccc3occc3c2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1F
InChIInChI=1S/C33H29FN4O4/c1-3-5-10-28-26(32(39)38(30(4-2)35-28)23-13-14-29-22(17-23)15-16-41-29)18-21-12-11-20(19-27(21)34)24-8-6-7-9-25(24)31-36-33(40)42-37-31/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,36,37,40)
InChIKeyYROWJQWHNDUDBR-UHFFFAOYSA-N
XLogP6.62
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-(7-fluoro-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-6-propylpyrimidin-4(3H)-one
CID 135955891
6-butyl-3-(2,3-dihydro-1-benzofuran-5-yl)-2-ethyl-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
CID 136026910
6-propyl-3-[4-(2-fluoroethoxy)phenyl]-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
CID 136026941
3-(2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-6-propylpyrimidin-4(3H)-one
CID 136026942
3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-6-propylpyrimidin-4(3H)-one
CID 136026944
5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-(4-isopropoxyphenyl)-2-methyl-6-propylpyrimidin-4(3H)-one
CID 136026950
5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-3-{4-[(4-oxocyclohexyl)oxy]phenyl}-6-propylpyrimidin-4(3H)-one
CID 136146666
6-butyl-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyrimidin-4(3H)-one
CID 136146680
3-(2,3-dihydro-1-benzofuran-5-yl)-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-6-propylpyrimidin-4(3H)-one
CID 136146720
6-butyl-3-(2,3-dihydro-1-benzofuran-5-yl)-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methylpyrimidin-4(3H)-one
CID 136146724
2-ethyl-3-(3-fluoro-4-isopropoxyphenyl)-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-6-propylpyrimidin-4(3H)-one
CID 136146732
5-{[2-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-(4-isopropoxyphenyl)-2-methyl-6-propylpyrimidin-4(3H)-one
CID 136146735

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 143886447) is 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(CC)n(-c2ccc3occc3c2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1F.
What is the InChIKey of 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YROWJQWHNDUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-3-5-10-28-26(32(39)38(30(4-2)35-28)23-13-14-29-22(17-23)15-16-41-29)18-21-12-11-20(19-27(21)34)24-8-6-7-9-25(24)31-36-33(40)42-37-31/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,36,37,40).
What are the key properties of 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 564.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143886447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).