6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C23H17ClN2O4 — CID 11596947

IUPAC6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H17ClN2O4/c1-13-6-8-15(24)11-19(13)26-22(28)16-4-2-3-5-17(16)23(26,29)14-7-9-20-18(10-14)25-21(27)12-30-20/h2-11,29H,12H2,1H3,(H,25,27)
InChIKeyGCQSTRCSTKDJPL-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.83
Rot. Bonds2

About 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 11596947) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID11596947
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H17ClN2O4/c1-13-6-8-15(24)11-19(13)26-22(28)16-4-2-3-5-17(16)23(26,29)14-7-9-20-18(10-14)25-21(27)12-30-20/h2-11,29H,12H2,1H3,(H,25,27)
InChIKeyGCQSTRCSTKDJPL-UHFFFAOYSA-N
XLogP3.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11517405
6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 11696029
6-[2-[(2-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242374
6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242391
6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242393
6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242394
6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242395
6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242396
6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242415
6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242416
6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242417
6-[2-(2-aminophenyl)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 25242420

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 11596947) is 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GCQSTRCSTKDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-13-6-8-15(24)11-19(13)26-22(28)16-4-2-3-5-17(16)23(26,29)14-7-9-20-18(10-14)25-21(27)12-30-20/h2-11,29H,12H2,1H3,(H,25,27).
What are the key properties of 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 420.85 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11596947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).