(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate

C21H25ClN2O4 — CID 157024441

IUPAC(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1cccc(Cl)c1.COC=O
InChIInChI=1S/C19H21ClN2O2.C2H4O2/c1-13-7-5-10-18(15(3)21-23-4)19(13)12-24-22-14(2)16-8-6-9-17(20)11-16;1-4-2-3/h5-11H,12H2,1-4H3;2H,1H3/b21-15-,22-14+;
InChIKeyPXZQPSWVQBUSLA-CWAOQNQGSA-N
MW404.89 g/mol
LogP4.75
Rot. Bonds7

About (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate

(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate (PubChem CID 157024441) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
PubChem CID157024441
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1cccc(Cl)c1.COC=O
InChIInChI=1S/C19H21ClN2O2.C2H4O2/c1-13-7-5-10-18(15(3)21-23-4)19(13)12-24-22-14(2)16-8-6-9-17(20)11-16;1-4-2-3/h5-11H,12H2,1-4H3;2H,1H3/b21-15-,22-14+;
InChIKeyPXZQPSWVQBUSLA-CWAOQNQGSA-N
XLogP4.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
(Z)-1-[2-[[(E)-1-(3-fluoro-2-pyridinyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxyethanimine;formamide
CID 162729209
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate?
The IUPAC name of (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate (CID 157024441) is (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate?
The canonical SMILES for (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate is CO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1cccc(Cl)c1.COC=O.
What is the InChIKey of (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate?
The InChIKey is PXZQPSWVQBUSLA-CWAOQNQGSA-N. The full InChI is InChI=1S/C19H21ClN2O2.C2H4O2/c1-13-7-5-10-18(15(3)21-23-4)19(13)12-24-22-14(2)16-8-6-9-17(20)11-16;1-4-2-3/h5-11H,12H2,1-4H3;2H,1H3/b21-15-,22-14+;.
What are the key properties of (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate?
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate has a molecular weight of 404.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate is sourced from PubChem (CID 157024441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).