6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one

C25H19BrN2O3 — CID 156590006

IUPAC6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one
SMILESCOc1ccccc1C1CC(C2=C(c3ccccc3)C3C=C(Br)C=CC3=NC2=O)=NO1
InChIInChI=1S/C25H19BrN2O3/c1-30-21-10-6-5-9-17(21)22-14-20(28-31-22)24-23(15-7-3-2-4-8-15)18-13-16(26)11-12-19(18)27-25(24)29/h2-13,18,22H,14H2,1H3
InChIKeyVOIZOYAOUDBWRB-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.41
Rot. Bonds4

About 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one

6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one (PubChem CID 156590006) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one
PubChem CID156590006
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one
SMILESCOc1ccccc1C1CC(C2=C(c3ccccc3)C3C=C(Br)C=CC3=NC2=O)=NO1
InChIInChI=1S/C25H19BrN2O3/c1-30-21-10-6-5-9-17(21)22-14-20(28-31-22)24-23(15-7-3-2-4-8-15)18-13-16(26)11-12-19(18)27-25(24)29/h2-13,18,22H,14H2,1H3
InChIKeyVOIZOYAOUDBWRB-UHFFFAOYSA-N
XLogP5.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-(2-methoxyphenyl)oxolan-2-one
CID 10750262
4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156591641
ethene;(5R)-5-(2-methoxyphenyl)oxolan-2-one
CID 163229025
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
2-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
CID 134962986
[(1S,2S)-2-(2-methoxyphenyl)-4-phenylcyclopent-3-en-1-yl]-phenylmethanone
CID 102200943
2-(2-methoxyphenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 175916705
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one?
The IUPAC name of 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one (CID 156590006) is 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one is COc1ccccc1C1CC(C2=C(c3ccccc3)C3C=C(Br)C=CC3=NC2=O)=NO1.
What is the InChIKey of 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one?
The InChIKey is VOIZOYAOUDBWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O3/c1-30-21-10-6-5-9-17(21)22-14-20(28-31-22)24-23(15-7-3-2-4-8-15)18-13-16(26)11-12-19(18)27-25(24)29/h2-13,18,22H,14H2,1H3.
What are the key properties of 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one?
6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one has a molecular weight of 475.34 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one is sourced from PubChem (CID 156590006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).