1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione

C21H16N2O6 — CID 137178573

IUPAC1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione
SMILESCC1CC(=O)NC(=O)N1c1cccc(OC2=C(O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H16N2O6/c1-11-9-16(24)22-21(28)23(11)12-5-4-6-13(10-12)29-20-18(26)15-8-3-2-7-14(15)17(25)19(20)27/h2-8,10-11,27H,9H2,1H3,(H,22,24,28)
InChIKeyGXUPDCYURAEMHU-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.75
Rot. Bonds3

About 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione

1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione (PubChem CID 137178573) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione
PubChem CID137178573
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione
SMILESCC1CC(=O)NC(=O)N1c1cccc(OC2=C(O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H16N2O6/c1-11-9-16(24)22-21(28)23(11)12-5-4-6-13(10-12)29-20-18(26)15-8-3-2-7-14(15)17(25)19(20)27/h2-8,10-11,27H,9H2,1H3,(H,22,24,28)
InChIKeyGXUPDCYURAEMHU-UHFFFAOYSA-N
XLogP2.75
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione
CID 53364156
6-amino-1-(3-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 78442416
methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
CID 86573970
6-ethyl-1-(4-phenoxyphenyl)-1,3-diazinane-2,4-dione
CID 149162477
5-bromo-4-hydroxy-2-methyl-1-phenyl-2,3-dihydropyridin-6-one
CID 54680535
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 43023413
ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one
CID 142989768
(5S)-1-[3-(4-chlorophenoxy)phenyl]-5-phenylimidazolidine-2,4-dione
CID 69095941
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-(2,5-dioxopyrrolidin-3-yl)-4-hydroxyisoindole-1,3-dione
CID 170907328
2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione
CID 50939126
1-[4-(3-hydroxyphenoxy)phenyl]-1,3-diazinane-2,4-dione
CID 146597366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione (CID 137178573) is 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione is CC1CC(=O)NC(=O)N1c1cccc(OC2=C(O)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione?
The InChIKey is GXUPDCYURAEMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-11-9-16(24)22-21(28)23(11)12-5-4-6-13(10-12)29-20-18(26)15-8-3-2-7-14(15)17(25)19(20)27/h2-8,10-11,27H,9H2,1H3,(H,22,24,28).
What are the key properties of 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione?
1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione has a molecular weight of 392.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)oxyphenyl]-6-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 137178573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).