7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

C25H24ClNO5 — CID 70462217

IUPAC7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCCCCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.Cl
InChIInChI=1S/C25H23NO5.ClH/c1-2-3-11-26-14-15-5-4-6-20-23(15)24(29)31-25(20)18-9-7-16(27)12-21(18)30-22-13-17(28)8-10-19(22)25;/h4-10,12-13,26-28H,2-3,11,14H2,1H3;1H
InChIKeyBFTVEDYRIQJJNK-UHFFFAOYSA-N
MW453.92 g/mol
LogP4.98
Rot. Bonds5

About 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (PubChem CID 70462217) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.

Molecular Properties

Compound Name7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
PubChem CID70462217
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCCCCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.Cl
InChIInChI=1S/C25H23NO5.ClH/c1-2-3-11-26-14-15-5-4-6-20-23(15)24(29)31-25(20)18-9-7-16(27)12-21(18)30-22-13-17(28)8-10-19(22)25;/h4-10,12-13,26-28H,2-3,11,14H2,1H3;1H
InChIKeyBFTVEDYRIQJJNK-UHFFFAOYSA-N
XLogP4.98
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The IUPAC name of 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (CID 70462217) is 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.
What is the SMILES notation for 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The canonical SMILES for 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is CCCCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.Cl.
What is the InChIKey of 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The InChIKey is BFTVEDYRIQJJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5.ClH/c1-2-3-11-26-14-15-5-4-6-20-23(15)24(29)31-25(20)18-9-7-16(27)12-21(18)30-22-13-17(28)8-10-19(22)25;/h4-10,12-13,26-28H,2-3,11,14H2,1H3;1H.
What are the key properties of 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride has a molecular weight of 453.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is sourced from PubChem (CID 70462217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).