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

C23H18N2O5 — CID 25242416

IUPAC6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C23H18N2O5/c1-29-16-6-4-5-15(12-16)25-22(27)17-7-2-3-8-18(17)23(25,28)14-9-10-20-19(11-14)24-21(26)13-30-20/h2-12,28H,13H2,1H3,(H,24,26)
InChIKeyZYJMLXUONVRHHX-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.88
Rot. Bonds3

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

6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242416) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242416
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C23H18N2O5/c1-29-16-6-4-5-15(12-16)25-22(27)17-7-2-3-8-18(17)23(25,28)14-9-10-20-19(11-14)24-21(26)13-30-20/h2-12,28H,13H2,1H3,(H,24,26)
InChIKeyZYJMLXUONVRHHX-UHFFFAOYSA-N
XLogP2.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11596947
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-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-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242416) is 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is COc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZYJMLXUONVRHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-29-16-6-4-5-15(12-16)25-22(27)17-7-2-3-8-18(17)23(25,28)14-9-10-20-19(11-14)24-21(26)13-30-20/h2-12,28H,13H2,1H3,(H,24,26).
What are the key properties of 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 402.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).