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

C24H16BrClN2O2 — CID 139227289

IUPAC3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H16BrClN2O2/c25-16-8-6-14(7-9-16)21-13-20(28-30-21)23-22(15-4-2-1-3-5-15)18-12-17(26)10-11-19(18)27-24(23)29/h1-12,21H,13H2,(H,27,29)
InChIKeyZRIWSNVZJNOCGK-UHFFFAOYSA-N
MW479.76 g/mol
LogP6.48
Rot. Bonds3

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

3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 139227289) has the molecular formula C24H16BrClN2O2 and a molecular weight of 479.76 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID139227289
Molecular FormulaC24H16BrClN2O2
Molecular Weight479.76 g/mol
Exact Mass478.01
IUPAC Name3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H16BrClN2O2/c25-16-8-6-14(7-9-16)21-13-20(28-30-21)23-22(15-4-2-1-3-5-15)18-12-17(26)10-11-19(18)27-24(23)29/h1-12,21H,13H2,(H,27,29)
InChIKeyZRIWSNVZJNOCGK-UHFFFAOYSA-N
XLogP6.48
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 139227289) is 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is ZRIWSNVZJNOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN2O2/c25-16-8-6-14(7-9-16)21-13-20(28-30-21)23-22(15-4-2-1-3-5-15)18-12-17(26)10-11-19(18)27-24(23)29/h1-12,21H,13H2,(H,27,29).
What are the key properties of 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 479.76 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 139227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).