1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone

C25H24N2O3 — CID 145389230

IUPAC1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
SMILESCO/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C25H24N2O3/c1-15-12-17(16(2)28)6-9-20(15)25-21-10-7-18(26-29-5)13-23(21)30-24-14-19(27(3)4)8-11-22(24)25/h6-14H,1-5H3/b26-18+
InChIKeyAFYKJEOQWQWQOZ-NLRVBDNBSA-N
MW400.48 g/mol
LogP5.24
Rot. Bonds4

About 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone

1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone (PubChem CID 145389230) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
PubChem CID145389230
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
SMILESCO/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C25H24N2O3/c1-15-12-17(16(2)28)6-9-20(15)25-21-10-7-18(26-29-5)13-23(21)30-24-14-19(27(3)4)8-11-22(24)25/h6-14H,1-5H3/b26-18+
InChIKeyAFYKJEOQWQWQOZ-NLRVBDNBSA-N
XLogP5.24
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
CID 175407865
6-imino-9-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylxanthen-3-amine
CID 23872682
9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
CID 59705969
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
CID 175727431
CID 175727431
9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 46183977

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone (CID 145389230) is 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone is CO/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone?
The InChIKey is AFYKJEOQWQWQOZ-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15-12-17(16(2)28)6-9-20(15)25-21-10-7-18(26-29-5)13-23(21)30-24-14-19(27(3)4)8-11-22(24)25/h6-14H,1-5H3/b26-18+.
What are the key properties of 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone?
1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone is sourced from PubChem (CID 145389230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).