9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one

C21H21N3O3 — CID 175946653

IUPAC9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one
SMILESCOc1ccc(CON=C2C3=C(C(=O)c4ccccc42)N(C)CN3C)cc1
InChIInChI=1S/C21H21N3O3/c1-23-13-24(2)20-19(23)18(16-6-4-5-7-17(16)21(20)25)22-27-12-14-8-10-15(26-3)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyIFTXIEQWEBMEOD-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.86
Rot. Bonds4

About 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one

9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one (PubChem CID 175946653) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one
PubChem CID175946653
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one
SMILESCOc1ccc(CON=C2C3=C(C(=O)c4ccccc42)N(C)CN3C)cc1
InChIInChI=1S/C21H21N3O3/c1-23-13-24(2)20-19(23)18(16-6-4-5-7-17(16)21(20)25)22-27-12-14-8-10-15(26-3)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyIFTXIEQWEBMEOD-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one
CID 175949133
9-(cyclopropylmethoxyimino)-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one
CID 175946671
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(E)-2,6-bis(4-methoxyphenyl)-1,3-dimethyl-N-phenylmethoxypiperidin-4-imine
CID 16728367
2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 57339364
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25034980
(5S)-5-[(4-methoxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 59883960
1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
CID 123724544
N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide
CID 7289963
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
10-(2-hydroxy-4-methoxyphenyl)iminoanthracen-9-one
CID 10471763

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one?
The IUPAC name of 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one (CID 175946653) is 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one.
What is the SMILES notation for 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one?
The canonical SMILES for 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one is COc1ccc(CON=C2C3=C(C(=O)c4ccccc42)N(C)CN3C)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one?
The InChIKey is IFTXIEQWEBMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-13-24(2)20-19(23)18(16-6-4-5-7-17(16)21(20)25)22-27-12-14-8-10-15(26-3)11-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one?
9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methoxyimino]-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one is sourced from PubChem (CID 175946653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).