(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone

C22H27NO9 — CID 172943589

IUPAC(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)/C=N/O)cc(OC)c1OC.COc1cc(C(C)=O)cc(OC)c1OC
InChIInChI=1S/C11H13NO5.C11H14O4/c1-15-9-4-7(8(13)6-12-14)5-10(16-2)11(9)17-3;1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h4-6,14H,1-3H3;5-6H,1-4H3/b12-6+;
InChIKeyAKWGYFQVAAUOTH-WXIWBVQFSA-N
MW449.46 g/mol
LogP3.27
Rot. Bonds9

About (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone

(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 172943589) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID172943589
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)/C=N/O)cc(OC)c1OC.COc1cc(C(C)=O)cc(OC)c1OC
InChIInChI=1S/C11H13NO5.C11H14O4/c1-15-9-4-7(8(13)6-12-14)5-10(16-2)11(9)17-3;1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h4-6,14H,1-3H3;5-6H,1-4H3/b12-6+;
InChIKeyAKWGYFQVAAUOTH-WXIWBVQFSA-N
XLogP3.27
TPSA122.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-hydroxyimino-1-(2,3,4-trimethoxyphenyl)ethanone
CID 121222968
CID 131885797
CID 131885797
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
2-hydroxyimino-2-(3,4,5-trimethoxyphenyl)acetaldehyde
CID 87552843
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone (CID 172943589) is (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)/C=N/O)cc(OC)c1OC.COc1cc(C(C)=O)cc(OC)c1OC.
What is the InChIKey of (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is AKWGYFQVAAUOTH-WXIWBVQFSA-N. The full InChI is InChI=1S/C11H13NO5.C11H14O4/c1-15-9-4-7(8(13)6-12-14)5-10(16-2)11(9)17-3;1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h4-6,14H,1-3H3;5-6H,1-4H3/b12-6+;.
What are the key properties of (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone?
(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 449.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 172943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).