(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane

C24H23BrN3O4P — CID 97354586

IUPAC(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
SMILESCc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc3cccnc23)C(C)(C)C)o1
InChIInChI=1S/C24H23BrN3O4P/c1-16-10-13-22(31-16)33(24(2,3)4,27-20-15-18(28(29)30)11-12-19(20)25)32-21-9-5-7-17-8-6-14-26-23(17)21/h5-15H,1-4H3/t33-/m0/s1
InChIKeyKPOWJJRDTXTEIB-XIFFEERXSA-N
MW528.34 g/mol
LogP7.76
Rot. Bonds5

About (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane

(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane (PubChem CID 97354586) has the molecular formula C24H23BrN3O4P and a molecular weight of 528.34 g/mol. Its IUPAC name is (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane.

Molecular Properties

Compound Name(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
PubChem CID97354586
Molecular FormulaC24H23BrN3O4P
Molecular Weight528.34 g/mol
Exact Mass527.06
IUPAC Name(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
SMILESCc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc3cccnc23)C(C)(C)C)o1
InChIInChI=1S/C24H23BrN3O4P/c1-16-10-13-22(31-16)33(24(2,3)4,27-20-15-18(28(29)30)11-12-19(20)25)32-21-9-5-7-17-8-6-14-26-23(17)21/h5-15H,1-4H3/t33-/m0/s1
InChIKeyKPOWJJRDTXTEIB-XIFFEERXSA-N
XLogP7.76
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl-(2-methoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689522
tert-butyl-(2-ethoxyethoxy)-(2-methoxy-5-nitrophenyl)imino-(5-methylfuran-2-yl)-λ5-phosphane
CID 7689586
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
CID 4224578
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137173454
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
quinolin-8-yl 2,5-dinitrobenzoate
CID 3124826
tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
CID 4070185
8-bromo-6-nitroquinoline;6-nitroquinoline
CID 159832810
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane?
The IUPAC name of (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane (CID 97354586) is (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane.
What is the SMILES notation for (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane?
The canonical SMILES for (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane is Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc3cccnc23)C(C)(C)C)o1.
What is the InChIKey of (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane?
The InChIKey is KPOWJJRDTXTEIB-XIFFEERXSA-N. The full InChI is InChI=1S/C24H23BrN3O4P/c1-16-10-13-22(31-16)33(24(2,3)4,27-20-15-18(28(29)30)11-12-19(20)25)32-21-9-5-7-17-8-6-14-26-23(17)21/h5-15H,1-4H3/t33-/m0/s1.
What are the key properties of (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane?
(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane has a molecular weight of 528.34 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane is sourced from PubChem (CID 97354586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).