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

C23H18N2O4 — CID 25242417

IUPAC6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C23H18N2O4/c1-14-5-4-6-16(11-14)25-22(27)17-7-2-3-8-18(17)23(25,28)15-9-10-20-19(12-15)24-21(26)13-29-20/h2-12,28H,13H2,1H3,(H,24,26)
InChIKeyDZCBRTBEXDTPDC-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.18
Rot. Bonds2

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

6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242417) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242417
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C23H18N2O4/c1-14-5-4-6-16(11-14)25-22(27)17-7-2-3-8-18(17)23(25,28)15-9-10-20-19(12-15)24-21(26)13-29-20/h2-12,28H,13H2,1H3,(H,24,26)
InChIKeyDZCBRTBEXDTPDC-UHFFFAOYSA-N
XLogP3.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242417) is 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DZCBRTBEXDTPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-14-5-4-6-16(11-14)25-22(27)17-7-2-3-8-18(17)23(25,28)15-9-10-20-19(12-15)24-21(26)13-29-20/h2-12,28H,13H2,1H3,(H,24,26).
What are the key properties of 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 386.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).