tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane

C20H29N2O6P — CID 7689586

IUPACtert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
SMILESCCOCCO[P@](=Nc1cc([N+](=O)[O-])ccc1OC)(c1ccc(C)o1)C(C)(C)C
InChIInChI=1S/C20H29N2O6P/c1-7-26-12-13-27-29(20(3,4)5,19-11-8-15(2)28-19)21-17-14-16(22(23)24)9-10-18(17)25-6/h8-11,14H,7,12-13H2,1-6H3/t29-/m1/s1
InChIKeyVWFGSELDZIDUSY-GDLZYMKVSA-N
MW424.43 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane

tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane (PubChem CID 7689586) has the molecular formula C20H29N2O6P and a molecular weight of 424.43 g/mol. Its IUPAC name is tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
PubChem CID7689586
Molecular FormulaC20H29N2O6P
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Nametert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
SMILESCCOCCO[P@](=Nc1cc([N+](=O)[O-])ccc1OC)(c1ccc(C)o1)C(C)(C)C
InChIInChI=1S/C20H29N2O6P/c1-7-26-12-13-27-29(20(3,4)5,19-11-8-15(2)28-19)21-17-14-16(22(23)24)9-10-18(17)25-6/h8-11,14H,7,12-13H2,1-6H3/t29-/m1/s1
InChIKeyVWFGSELDZIDUSY-GDLZYMKVSA-N
XLogP5.43
TPSA96.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(2-methoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689522
(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
CID 97354586
tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
CID 4224578
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
CID 71391978
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
2-amino-2-ethyl-N-(2-methoxy-5-nitrophenyl)butanamide
CID 79809415

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane?
The IUPAC name of tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane (CID 7689586) is tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane.
What is the SMILES notation for tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane?
The canonical SMILES for tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane is CCOCCO[P@](=Nc1cc([N+](=O)[O-])ccc1OC)(c1ccc(C)o1)C(C)(C)C.
What is the InChIKey of tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane?
The InChIKey is VWFGSELDZIDUSY-GDLZYMKVSA-N. The full InChI is InChI=1S/C20H29N2O6P/c1-7-26-12-13-27-29(20(3,4)5,19-11-8-15(2)28-19)21-17-14-16(22(23)24)9-10-18(17)25-6/h8-11,14H,7,12-13H2,1-6H3/t29-/m1/s1.
What are the key properties of tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane?
tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane has a molecular weight of 424.43 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane is sourced from PubChem (CID 7689586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).