methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate

C18H26N2O4 — CID 24511681

IUPACmethyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)14(5)24-19-11-15-7-9-16(10-8-15)18(22)23-6/h7-14H,1-6H3/b19-11+
InChIKeyJYSKGFISJFDXQJ-YBFXNURJSA-N
MW334.42 g/mol
LogP2.86
Rot. Bonds7

About methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate

methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate (PubChem CID 24511681) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
PubChem CID24511681
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)14(5)24-19-11-15-7-9-16(10-8-15)18(22)23-6/h7-14H,1-6H3/b19-11+
InChIKeyJYSKGFISJFDXQJ-YBFXNURJSA-N
XLogP2.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511676
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55419711
methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate
CID 42923829

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate (CID 24511681) is methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/OC(C)C(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The InChIKey is JYSKGFISJFDXQJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)14(5)24-19-11-15-7-9-16(10-8-15)18(22)23-6/h7-14H,1-6H3/b19-11+.
What are the key properties of methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate is sourced from PubChem (CID 24511681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).