methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C21H22ClN3O7 — CID 76755407

IUPACmethyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Cl)c(ONC(=O)OC)c1
InChIInChI=1S/C21H22ClN3O7/c1-13(14-9-10-17(22)18(11-14)32-25-21(27)29-3)23-31-12-15-7-5-6-8-16(15)19(24-30-4)20(26)28-2/h5-11H,12H2,1-4H3,(H,25,27)
InChIKeyXQJLHKOACBRTNN-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.45
Rot. Bonds9

About methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 76755407) has the molecular formula C21H22ClN3O7 and a molecular weight of 463.87 g/mol. Its IUPAC name is methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID76755407
Molecular FormulaC21H22ClN3O7
Molecular Weight463.87 g/mol
Exact Mass463.11
IUPAC Namemethyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Cl)c(ONC(=O)OC)c1
InChIInChI=1S/C21H22ClN3O7/c1-13(14-9-10-17(22)18(11-14)32-25-21(27)29-3)23-31-12-15-7-5-6-8-16(15)19(24-30-4)20(26)28-2/h5-11H,12H2,1-4H3,(H,25,27)
InChIKeyXQJLHKOACBRTNN-UHFFFAOYSA-N
XLogP3.45
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl N-[2-chloro-5-[N-[(2-methoxyphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 76755408
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 172955065
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 59549515
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 58308806
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 76755407) is methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CON=C(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Cl)c(ONC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is XQJLHKOACBRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O7/c1-13(14-9-10-17(22)18(11-14)32-25-21(27)29-3)23-31-12-15-7-5-6-8-16(15)19(24-30-4)20(26)28-2/h5-11H,12H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 463.87 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 76755407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).