(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane

C21H22BrN2O4P — CID 4671751

IUPAC(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane
SMILESCc1ccc(P(=Nc2ccc([N+](=O)[O-])cc2)(Oc2cccc(Br)c2)C(C)(C)C)o1
InChIInChI=1S/C21H22BrN2O4P/c1-15-8-13-20(27-15)29(21(2,3)4,28-19-7-5-6-16(22)14-19)23-17-9-11-18(12-10-17)24(25)26/h5-14H,1-4H3
InChIKeyALURLYBSSRICBI-UHFFFAOYSA-N
MW477.30 g/mol
LogP7.21
Rot. Bonds5

About (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane

(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane (PubChem CID 4671751) has the molecular formula C21H22BrN2O4P and a molecular weight of 477.30 g/mol. Its IUPAC name is (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane.

Molecular Properties

Compound Name(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane
PubChem CID4671751
Molecular FormulaC21H22BrN2O4P
Molecular Weight477.30 g/mol
Exact Mass476.05
IUPAC Name(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane
SMILESCc1ccc(P(=Nc2ccc([N+](=O)[O-])cc2)(Oc2cccc(Br)c2)C(C)(C)C)o1
InChIInChI=1S/C21H22BrN2O4P/c1-15-8-13-20(27-15)29(21(2,3)4,28-19-7-5-6-16(22)14-19)23-17-9-11-18(12-10-17)24(25)26/h5-14H,1-4H3
InChIKeyALURLYBSSRICBI-UHFFFAOYSA-N
XLogP7.21
TPSA77.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.30
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline
CID 4829506
(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
CID 97354586
tert-butyl-(2-methoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689522
tert-butyl-(2,4-dimethylphenyl)imino-(5-methylfuran-2-yl)-phenoxy-λ5-phosphane
CID 4829703
(3-bromophenyl)-(4-nitrophenyl)diazene
CID 71382481
tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689586
N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide
CID 4829640
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
CID 14886425
(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane
CID 4571492
N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide
CID 99664195
N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide
CID 75408764
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081

Frequently Asked Questions

What is the IUPAC name of (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane?
The IUPAC name of (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane (CID 4671751) is (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane.
What is the SMILES notation for (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane?
The canonical SMILES for (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane is Cc1ccc(P(=Nc2ccc([N+](=O)[O-])cc2)(Oc2cccc(Br)c2)C(C)(C)C)o1.
What is the InChIKey of (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane?
The InChIKey is ALURLYBSSRICBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN2O4P/c1-15-8-13-20(27-15)29(21(2,3)4,28-19-7-5-6-16(22)14-19)23-17-9-11-18(12-10-17)24(25)26/h5-14H,1-4H3.
What are the key properties of (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane?
(3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane has a molecular weight of 477.30 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenoxy)-tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-lambda5-phosphane is sourced from PubChem (CID 4671751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).