methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C20H20ClNO4 — CID 154420704

IUPACmethyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC(=O)/C=C(/OC)c1ccccc1CON=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4/c1-14(15-8-10-17(21)11-9-15)22-26-13-16-6-4-5-7-18(16)19(24-2)12-20(23)25-3/h4-12H,13H2,1-3H3/b19-12+,22-14?
InChIKeyFTQXTUWSPCDENM-KFKDDRPRSA-N
MW373.84 g/mol
LogP4.44
Rot. Bonds7

About methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 154420704) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID154420704
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Namemethyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC(=O)/C=C(/OC)c1ccccc1CON=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4/c1-14(15-8-10-17(21)11-9-15)22-26-13-16-6-4-5-7-18(16)19(24-2)12-20(23)25-3/h4-12H,13H2,1-3H3/b19-12+,22-14?
InChIKeyFTQXTUWSPCDENM-KFKDDRPRSA-N
XLogP4.44
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E)-2-[2-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylethanimidoyl chloride
CID 59871403
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 54337948
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
methyl (Z)-2-[2-[[(E)-1-(4-ethylphenyl)ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166814486
methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate
CID 139855111
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 154420704) is methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is COC(=O)/C=C(/OC)c1ccccc1CON=C(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FTQXTUWSPCDENM-KFKDDRPRSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-14(15-8-10-17(21)11-9-15)22-26-13-16-6-4-5-7-18(16)19(24-2)12-20(23)25-3/h4-12H,13H2,1-3H3/b19-12+,22-14?.
What are the key properties of methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 373.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 154420704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).