(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane

C28H32BrN4O4P — CID 4571492

IUPAC(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane
SMILESCCCn1nc2ccccc2c1P(=Nc1ccc(OCC)cc1[N+](=O)[O-])(Oc1cccc(Br)c1)C(C)(C)C
InChIInChI=1S/C28H32BrN4O4P/c1-6-17-32-27(23-13-8-9-14-24(23)30-32)38(28(3,4)5,37-22-12-10-11-20(29)18-22)31-25-16-15-21(36-7-2)19-26(25)33(34)35/h8-16,18-19H,6-7,17H2,1-5H3
InChIKeyHLJCQWSTIIRZIV-UHFFFAOYSA-N
MW599.47 g/mol
LogP8.47
Rot. Bonds9

About (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane

(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane (PubChem CID 4571492) has the molecular formula C28H32BrN4O4P and a molecular weight of 599.47 g/mol. Its IUPAC name is (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane.

Molecular Properties

Compound Name(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane
PubChem CID4571492
Molecular FormulaC28H32BrN4O4P
Molecular Weight599.47 g/mol
Exact Mass598.13
IUPAC Name(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane
SMILESCCCn1nc2ccccc2c1P(=Nc1ccc(OCC)cc1[N+](=O)[O-])(Oc1cccc(Br)c1)C(C)(C)C
InChIInChI=1S/C28H32BrN4O4P/c1-6-17-32-27(23-13-8-9-14-24(23)30-32)38(28(3,4)5,37-22-12-10-11-20(29)18-22)31-25-16-15-21(36-7-2)19-26(25)33(34)35/h8-16,18-19H,6-7,17H2,1-5H3
InChIKeyHLJCQWSTIIRZIV-UHFFFAOYSA-N
XLogP8.47
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane?
The IUPAC name of (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane (CID 4571492) is (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane.
What is the SMILES notation for (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane?
The canonical SMILES for (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane is CCCn1nc2ccccc2c1P(=Nc1ccc(OCC)cc1[N+](=O)[O-])(Oc1cccc(Br)c1)C(C)(C)C.
What is the InChIKey of (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane?
The InChIKey is HLJCQWSTIIRZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN4O4P/c1-6-17-32-27(23-13-8-9-14-24(23)30-32)38(28(3,4)5,37-22-12-10-11-20(29)18-22)31-25-16-15-21(36-7-2)19-26(25)33(34)35/h8-16,18-19H,6-7,17H2,1-5H3.
What are the key properties of (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane?
(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane has a molecular weight of 599.47 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane is sourced from PubChem (CID 4571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).