methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C21H22ClN3O5 — CID 91027398

IUPACmethyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5/c1-14(19(24-28-3)15-9-11-17(22)12-10-15)23-30-13-16-7-5-6-8-18(16)20(25-29-4)21(26)27-2/h5-12,23H,1,13H2,2-4H3
InChIKeyASGKDGVTLMNDPS-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.45
Rot. Bonds10

About methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 91027398) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID91027398
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5/c1-14(19(24-28-3)15-9-11-17(22)12-10-15)23-30-13-16-7-5-6-8-18(16)20(25-29-4)21(26)27-2/h5-12,23H,1,13H2,2-4H3
InChIKeyASGKDGVTLMNDPS-UHFFFAOYSA-N
XLogP3.45
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
methyl (2Z)-2-methoxyimino-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]phenyl]acetate
CID 154724313
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
CID 10872642
methyl 2-methoxyimino-2-[2-[[1-[(2S)-2-phenylcyclopropylidene]ethylamino]oxymethyl]phenyl]acetate
CID 57116646
2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90819459
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 91027398) is methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is C=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is ASGKDGVTLMNDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-14(19(24-28-3)15-9-11-17(22)12-10-15)23-30-13-16-7-5-6-8-18(16)20(25-29-4)21(26)27-2/h5-12,23H,1,13H2,2-4H3.
What are the key properties of methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 431.88 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 91027398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).