methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate

C22H23Cl2NO5 — CID 172562937

IUPACmethyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\COC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO5/c1-14-6-5-7-16(19(11-27-2)22(26)29-4)18(14)12-30-25-21(13-28-3)17-9-8-15(23)10-20(17)24/h5-11H,12-13H2,1-4H3/b19-11+,25-21+
InChIKeyZYGMVUUSUGYIEO-TVIFTAOPSA-N
MW452.33 g/mol
LogP5.03
Rot. Bonds9

About methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate (PubChem CID 172562937) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
PubChem CID172562937
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Namemethyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\COC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO5/c1-14-6-5-7-16(19(11-27-2)22(26)29-4)18(14)12-30-25-21(13-28-3)17-9-8-15(23)10-20(17)24/h5-11H,12-13H2,1-4H3/b19-11+,25-21+
InChIKeyZYGMVUUSUGYIEO-TVIFTAOPSA-N
XLogP5.03
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532887
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
CID 54337268
methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
(NZ)-N-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]hydroxylamine
CID 172562930
methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate
CID 162385211
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441
methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 150818178
methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811944

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate (CID 172562937) is methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\COC)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The InChIKey is ZYGMVUUSUGYIEO-TVIFTAOPSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-14-6-5-7-16(19(11-27-2)22(26)29-4)18(14)12-30-25-21(13-28-3)17-9-8-15(23)10-20(17)24/h5-11H,12-13H2,1-4H3/b19-11+,25-21+.
What are the key properties of methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate has a molecular weight of 452.33 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 172562937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).