6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one

C26H21ClN2O4 — CID 3144560

IUPAC6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(OC)c(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NO2)c1
InChIInChI=1S/C26H21ClN2O4/c1-31-17-9-11-22(32-2)19(13-17)23-14-21(29-33-23)25-24(15-6-4-3-5-7-15)18-12-16(27)8-10-20(18)28-26(25)30/h3-13,23H,14H2,1-2H3,(H,28,30)
InChIKeyWTKFHQSJDMXCAA-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.73
Rot. Bonds5

About 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3144560) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID3144560
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(OC)c(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NO2)c1
InChIInChI=1S/C26H21ClN2O4/c1-31-17-9-11-22(32-2)19(13-17)23-14-21(29-33-23)25-24(15-6-4-3-5-7-15)18-12-16(27)8-10-20(18)28-26(25)30/h3-13,23H,14H2,1-2H3,(H,28,30)
InChIKeyWTKFHQSJDMXCAA-UHFFFAOYSA-N
XLogP5.73
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one (CID 3144560) is 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc(OC)c(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NO2)c1.
What is the InChIKey of 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is WTKFHQSJDMXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-31-17-9-11-22(32-2)19(13-17)23-14-21(29-33-23)25-24(15-6-4-3-5-7-15)18-12-16(27)8-10-20(18)28-26(25)30/h3-13,23H,14H2,1-2H3,(H,28,30).
What are the key properties of 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 460.92 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3144560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).