[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate

C21H21NO6 — CID 57031803

IUPAC[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1ccccc1C=NOC(=O)COCc1ccc(C)cc1
InChIInChI=1S/C21H21NO6/c1-16-7-9-17(10-8-16)14-26-15-21(24)28-22-13-18-5-3-4-6-19(18)27-20(23)11-12-25-2/h3-13H,14-15H2,1-2H3
InChIKeyLRAGKEDHIZWRSU-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.15
Rot. Bonds9

About [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate

[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate (PubChem CID 57031803) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate
PubChem CID57031803
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1ccccc1C=NOC(=O)COCc1ccc(C)cc1
InChIInChI=1S/C21H21NO6/c1-16-7-9-17(10-8-16)14-26-15-21(24)28-22-13-18-5-3-4-6-19(18)27-20(23)11-12-25-2/h3-13H,14-15H2,1-2H3
InChIKeyLRAGKEDHIZWRSU-UHFFFAOYSA-N
XLogP3.15
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
CID 18391204
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6874053
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453391
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304
[2-[(Z)-methylcarbamoyloxyiminomethyl]phenyl] N-methylcarbamate
CID 6516895
2-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060012
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
3-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060693
N'-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8902115

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate?
The IUPAC name of [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate (CID 57031803) is [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate?
The canonical SMILES for [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1ccccc1C=NOC(=O)COCc1ccc(C)cc1.
What is the InChIKey of [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate?
The InChIKey is LRAGKEDHIZWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-16-7-9-17(10-8-16)14-26-15-21(24)28-22-13-18-5-3-4-6-19(18)27-20(23)11-12-25-2/h3-13H,14-15H2,1-2H3.
What are the key properties of [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate?
[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 57031803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).