methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate

C17H21NO4 — CID 135002277

IUPACmethyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2/C1=N\C(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)18-15-11-9-14(21-5)13(20-4)8-10(11)7-12(15)16(19)22-6/h7-9H,1-6H3/b18-15+
InChIKeyFZFLWFPLPXMHGL-OBGWFSINSA-N
MW303.36 g/mol
LogP2.86
Rot. Bonds3

About methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate

methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate (PubChem CID 135002277) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate
PubChem CID135002277
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2/C1=N\C(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)18-15-11-9-14(21-5)13(20-4)8-10(11)7-12(15)16(19)22-6/h7-9H,1-6H3/b18-15+
InChIKeyFZFLWFPLPXMHGL-OBGWFSINSA-N
XLogP2.86
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(3-ethoxy-4-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one
CID 685684
4-(Benzo[d][1,3]dioxol-5-ylmethylene)-3-phenylisoxazol-5(4H)-one
CID 5394836
ethyl (1E)-6-methoxy-1-[methyl(oxido)imino]-3-phenyl-1H-indene-2-carboxylate
CID 11530143
ethyl 3-ethyl-1-(methylnitroso)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11632586
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 809304
4-(3,4-Dimethoxy-benzylidene)-3-phenyl-4H-isoxazol-5-one
CID 809302
4-(4-Hydroxy-3-methoxy-benzylidene)-3-phenyl-4H-isoxazol-5-one
CID 707312
3-phenyl-4-(3,4,5-trimethoxybenzylidene)-5(4H)-isoxazolone
CID 880972
Trpc6-pam-C20
CID 1081484
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386570
(E)-ethyl 6-methoxy-1-(methoxyimino)-3-phenyl-1H-indene-2-carboxylate
CID 44443517
ethyl (1E)-1-[ethyl(oxido)imino]-6-methoxy-3-phenyl-1H-indene-2-carboxylate
CID 11624482

Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate?
The IUPAC name of methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate (CID 135002277) is methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate.
What is the SMILES notation for methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate?
The canonical SMILES for methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate is COC(=O)C1=Cc2cc(OC)c(OC)cc2/C1=N\C(C)(C)C.
What is the InChIKey of methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate?
The InChIKey is FZFLWFPLPXMHGL-OBGWFSINSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)18-15-11-9-14(21-5)13(20-4)8-10(11)7-12(15)16(19)22-6/h7-9H,1-6H3/b18-15+.
What are the key properties of methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate?
methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate is sourced from PubChem (CID 135002277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).