2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one

C32H28BrN3O6 — CID 163590102

IUPAC2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCC(Oc1ccc2c(c1)Oc1cc(OCCCCBr)ccc1C21c2ccccc2C(=O)N1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H28BrN3O6/c1-20(23-8-3-5-11-28(23)36(38)39)41-22-13-15-27-30(19-22)42-29-18-21(40-17-7-6-16-33)12-14-26(29)32(27)25-10-4-2-9-24(25)31(37)35(32)34/h2-5,8-15,18-20H,6-7,16-17,34H2,1H3
InChIKeyGOUJZNFZGIZBHQ-UHFFFAOYSA-N
MW630.50 g/mol
LogP7.02
Rot. Bonds9

About 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one

2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 163590102) has the molecular formula C32H28BrN3O6 and a molecular weight of 630.50 g/mol. Its IUPAC name is 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID163590102
Molecular FormulaC32H28BrN3O6
Molecular Weight630.50 g/mol
Exact Mass629.12
IUPAC Name2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCC(Oc1ccc2c(c1)Oc1cc(OCCCCBr)ccc1C21c2ccccc2C(=O)N1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H28BrN3O6/c1-20(23-8-3-5-11-28(23)36(38)39)41-22-13-15-27-30(19-22)42-29-18-21(40-17-7-6-16-33)12-14-26(29)32(27)25-10-4-2-9-24(25)31(37)35(32)34/h2-5,8-15,18-20H,6-7,16-17,34H2,1H3
InChIKeyGOUJZNFZGIZBHQ-UHFFFAOYSA-N
XLogP7.02
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
CID 10796219
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845
2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one
CID 163655390
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 91668210
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
CID 132537982
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate
CID 137374154
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147

Frequently Asked Questions

What is the IUPAC name of 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one (CID 163590102) is 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one is CC(Oc1ccc2c(c1)Oc1cc(OCCCCBr)ccc1C21c2ccccc2C(=O)N1N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is GOUJZNFZGIZBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O6/c1-20(23-8-3-5-11-28(23)36(38)39)41-22-13-15-27-30(19-22)42-29-18-21(40-17-7-6-16-33)12-14-26(29)32(27)25-10-4-2-9-24(25)31(37)35(32)34/h2-5,8-15,18-20H,6-7,16-17,34H2,1H3.
What are the key properties of 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one?
2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 630.50 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3'-(4-bromobutoxy)-6'-[1-(2-nitrophenyl)ethoxy]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 163590102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).