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

C21H20Cl3NO5 — CID 171532887

IUPACmethyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(Cl)c1CO/N=C(\COC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl3NO5/c1-27-10-16(21(26)29-3)14-5-4-6-17(22)15(14)11-30-25-20(12-28-2)13-7-8-18(23)19(24)9-13/h4-10H,11-12H2,1-3H3/b16-10+,25-20+
InChIKeyTYADDVUVXFGKJX-JILMVDGVSA-N
MW472.75 g/mol
LogP5.37
Rot. Bonds9

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

methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 171532887) has the molecular formula C21H20Cl3NO5 and a molecular weight of 472.75 g/mol. Its IUPAC name is methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID171532887
Molecular FormulaC21H20Cl3NO5
Molecular Weight472.75 g/mol
Exact Mass471.04
IUPAC Namemethyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(Cl)c1CO/N=C(\COC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl3NO5/c1-27-10-16(21(26)29-3)14-5-4-6-17(22)15(14)11-30-25-20(12-28-2)13-7-8-18(23)19(24)9-13/h4-10H,11-12H2,1-3H3/b16-10+,25-20+
InChIKeyTYADDVUVXFGKJX-JILMVDGVSA-N
XLogP5.37
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 55.37
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)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 172562937
methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532834
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57273912
methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532870
methyl (E)-3-methoxy-2-[3-methyl-2-[[(E)-1-[2-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 162729220
(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 171532907
methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 171532887) is methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cccc(Cl)c1CO/N=C(\COC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is TYADDVUVXFGKJX-JILMVDGVSA-N. The full InChI is InChI=1S/C21H20Cl3NO5/c1-27-10-16(21(26)29-3)14-5-4-6-17(22)15(14)11-30-25-20(12-28-2)13-7-8-18(23)19(24)9-13/h4-10H,11-12H2,1-3H3/b16-10+,25-20+.
What are the key properties of methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 472.75 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 171532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).