[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate

C20H21NO5 — CID 177453131

IUPAC[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate
SMILESCOc1cccc(OC)c1/C=N/OC1CCc2cccc(OC(C)=O)c21
InChIInChI=1S/C20H21NO5/c1-13(22)25-18-9-4-6-14-10-11-19(20(14)18)26-21-12-15-16(23-2)7-5-8-17(15)24-3/h4-9,12,19H,10-11H2,1-3H3/b21-12+
InChIKeyBEMXNVVHHMQGEE-CIAFOILYSA-N
MW355.39 g/mol
LogP3.67
Rot. Bonds6

About [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate

[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate (PubChem CID 177453131) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate
PubChem CID177453131
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate
SMILESCOc1cccc(OC)c1/C=N/OC1CCc2cccc(OC(C)=O)c21
InChIInChI=1S/C20H21NO5/c1-13(22)25-18-9-4-6-14-10-11-19(20(14)18)26-21-12-15-16(23-2)7-5-8-17(15)24-3/h4-9,12,19H,10-11H2,1-3H3/b21-12+
InChIKeyBEMXNVVHHMQGEE-CIAFOILYSA-N
XLogP3.67
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dihydro-1H-inden-4-yl) acetate
CID 19864735
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
[2-[[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxymethyl]-3-methylphenyl] acetate
CID 177405445
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
N-(4-aminocyclohexyl)-7-methoxy-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
CID 154577939
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 74224118
(3-amino-2,3-dihydro-1H-inden-4-yl) N,N-dimethylcarbamate;hydrochloride
CID 45265587
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate?
The IUPAC name of [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate (CID 177453131) is [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate.
What is the SMILES notation for [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate?
The canonical SMILES for [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate is COc1cccc(OC)c1/C=N/OC1CCc2cccc(OC(C)=O)c21.
What is the InChIKey of [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate?
The InChIKey is BEMXNVVHHMQGEE-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(22)25-18-9-4-6-14-10-11-19(20(14)18)26-21-12-15-16(23-2)7-5-8-17(15)24-3/h4-9,12,19H,10-11H2,1-3H3/b21-12+.
What are the key properties of [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate?
[3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate has a molecular weight of 355.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(2,6-dimethoxyphenyl)methylideneamino]oxy-2,3-dihydro-1H-inden-4-yl] acetate is sourced from PubChem (CID 177453131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).