1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C27H19NO4 — CID 139852038

IUPAC1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cccc2c1C1(OC(=O)c3ccccc31)c1ccc(OCc3ccccc3)cc1O2
InChIInChI=1S/C27H19NO4/c28-22-11-6-12-23-25(22)27(20-10-5-4-9-19(20)26(29)32-27)21-14-13-18(15-24(21)31-23)30-16-17-7-2-1-3-8-17/h1-15H,16,28H2
InChIKeyOZTDPTASMIIHKD-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.42
Rot. Bonds3

About 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139852038) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139852038
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cccc2c1C1(OC(=O)c3ccccc31)c1ccc(OCc3ccccc3)cc1O2
InChIInChI=1S/C27H19NO4/c28-22-11-6-12-23-25(22)27(20-10-5-4-9-19(20)26(29)32-27)21-14-13-18(15-24(21)31-23)30-16-17-7-2-1-3-8-17/h1-15H,16,28H2
InChIKeyOZTDPTASMIIHKD-UHFFFAOYSA-N
XLogP5.42
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084

Frequently Asked Questions

What is the IUPAC name of 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139852038) is 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1cccc2c1C1(OC(=O)c3ccccc31)c1ccc(OCc3ccccc3)cc1O2.
What is the InChIKey of 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OZTDPTASMIIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4/c28-22-11-6-12-23-25(22)27(20-10-5-4-9-19(20)26(29)32-27)21-14-13-18(15-24(21)31-23)30-16-17-7-2-1-3-8-17/h1-15H,16,28H2.
What are the key properties of 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 421.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139852038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).