2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione

C23H14N2O4 — CID 102150809

IUPAC2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(COc3n[nH]c(=O)c4ccccc34)ccc21
InChIInChI=1S/C23H14N2O4/c26-20-14-5-1-2-6-15(14)21(27)19-11-13(9-10-16(19)20)12-29-23-18-8-4-3-7-17(18)22(28)24-25-23/h1-11H,12H2,(H,24,28)
InChIKeyIAEPGYBFFXITSP-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.28
Rot. Bonds3

About 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione

2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione (PubChem CID 102150809) has the molecular formula C23H14N2O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione
PubChem CID102150809
Molecular FormulaC23H14N2O4
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(COc3n[nH]c(=O)c4ccccc34)ccc21
InChIInChI=1S/C23H14N2O4/c26-20-14-5-1-2-6-15(14)21(27)19-11-13(9-10-16(19)20)12-29-23-18-8-4-3-7-17(18)22(28)24-25-23/h1-11H,12H2,(H,24,28)
InChIKeyIAEPGYBFFXITSP-UHFFFAOYSA-N
XLogP3.28
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione with MolForge

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Related Compounds

2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
4-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2H-phthalazin-1-one
CID 143044029
4-[2-hydroxy-3-(methylamino)propoxy]-2H-phthalazin-1-one
CID 10332286
2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
CID 67471932
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
CID 138749434
4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one
CID 11211360
bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
CID 135074583
2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione
CID 158489220
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione?
The IUPAC name of 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione (CID 102150809) is 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione?
The canonical SMILES for 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(COc3n[nH]c(=O)c4ccccc34)ccc21.
What is the InChIKey of 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione?
The InChIKey is IAEPGYBFFXITSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4/c26-20-14-5-1-2-6-15(14)21(27)19-11-13(9-10-16(19)20)12-29-23-18-8-4-3-7-17(18)22(28)24-25-23/h1-11H,12H2,(H,24,28).
What are the key properties of 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione?
2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione has a molecular weight of 382.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione is sourced from PubChem (CID 102150809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).