(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide

C17H12F2N2O3 — CID 134125805

IUPAC(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(C(=O)/C(C#N)=N/OCc2c(F)cccc2F)cc1
InChIInChI=1S/C17H12F2N2O3/c1-23-12-7-5-11(6-8-12)17(22)16(9-20)21-24-10-13-14(18)3-2-4-15(13)19/h2-8H,10H2,1H3/b21-16+
InChIKeyQCLMYUSASMTSDO-LTGZKZEYSA-N
MW330.29 g/mol
LogP3.25
Rot. Bonds6

About (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide

(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide (PubChem CID 134125805) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
PubChem CID134125805
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(C(=O)/C(C#N)=N/OCc2c(F)cccc2F)cc1
InChIInChI=1S/C17H12F2N2O3/c1-23-12-7-5-11(6-8-12)17(22)16(9-20)21-24-10-13-14(18)3-2-4-15(13)19/h2-8H,10H2,1H3/b21-16+
InChIKeyQCLMYUSASMTSDO-LTGZKZEYSA-N
XLogP3.25
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 830587
(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
N-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 175672875
2-(2,6-difluorophenoxy)-1-(4-methoxyphenyl)ethanone
CID 78908099
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
CID 118459567
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
1-(4-methoxyphenyl)-N-[(2,3,4,5,6-pentamethylphenyl)methoxy]ethanimine
CID 2803437
(2-chloro-6-fluorophenyl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788560
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide (CID 134125805) is (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide is COc1ccc(C(=O)/C(C#N)=N/OCc2c(F)cccc2F)cc1.
What is the InChIKey of (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The InChIKey is QCLMYUSASMTSDO-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c1-23-12-7-5-11(6-8-12)17(22)16(9-20)21-24-10-13-14(18)3-2-4-15(13)19/h2-8H,10H2,1H3/b21-16+.
What are the key properties of (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide has a molecular weight of 330.29 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 134125805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).