ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate

C17H23NO5 — CID 68586745

IUPACethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate
SMILESCCOC(CC(=O)C(C)(C)C)=NC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H23NO5/c1-6-22-15(11-14(19)17(2,3)4)18-16(20)23-13-9-7-12(21-5)8-10-13/h7-10H,6,11H2,1-5H3
InChIKeyIEYTVUONAKROLC-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.63
Rot. Bonds5

About ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate

ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate (PubChem CID 68586745) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate.

Molecular Properties

Compound Nameethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate
PubChem CID68586745
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate
SMILESCCOC(CC(=O)C(C)(C)C)=NC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H23NO5/c1-6-22-15(11-14(19)17(2,3)4)18-16(20)23-13-9-7-12(21-5)8-10-13/h7-10H,6,11H2,1-5H3
InChIKeyIEYTVUONAKROLC-UHFFFAOYSA-N
XLogP3.63
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dimethyl-N-naphthalen-2-yloxycarbonyl-3-oxopentanimidate
CID 68587258
(4-methoxyphenyl) N-(2-amino-2-methylpropyl)carbamate
CID 83824610
ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
CID 134895378
(4-methoxyphenyl) (NZ)-N-[1-(dimethylamino)ethylidene]carbamate
CID 153425192
bis(4-methoxyphenyl) propanedioate
CID 12000137
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate
CID 101334974

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate?
The IUPAC name of ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate (CID 68586745) is ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate.
What is the SMILES notation for ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate?
The canonical SMILES for ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate is CCOC(CC(=O)C(C)(C)C)=NC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate?
The InChIKey is IEYTVUONAKROLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-6-22-15(11-14(19)17(2,3)4)18-16(20)23-13-9-7-12(21-5)8-10-13/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate?
ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate has a molecular weight of 321.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate is sourced from PubChem (CID 68586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).