7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C23H17NO5 — CID 68571230

IUPAC7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC=CC(N)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO5/c1-2-18(24)14-4-3-5-17-21(14)22(27)29-23(17)15-8-6-12(25)10-19(15)28-20-11-13(26)7-9-16(20)23/h2-11,18,25-26H,1,24H2
InChIKeyYAABKPXZXRZYPE-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.85
Rot. Bonds2

About 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 68571230) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID68571230
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC=CC(N)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO5/c1-2-18(24)14-4-3-5-17-21(14)22(27)29-23(17)15-8-6-12(25)10-19(15)28-20-11-13(26)7-9-16(20)23/h2-11,18,25-26H,1,24H2
InChIKeyYAABKPXZXRZYPE-UHFFFAOYSA-N
XLogP3.85
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 68571230) is 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is C=CC(N)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YAABKPXZXRZYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-2-18(24)14-4-3-5-17-21(14)22(27)29-23(17)15-8-6-12(25)10-19(15)28-20-11-13(26)7-9-16(20)23/h2-11,18,25-26H,1,24H2.
What are the key properties of 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 387.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 68571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).