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

C23H19NO5 — CID 18961660

IUPAC7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H19NO5/c1-2-24-12-13-4-3-5-18-21(13)22(27)29-23(18)16-8-6-14(25)10-19(16)28-20-11-15(26)7-9-17(20)23/h3-11,24-26H,2,12H2,1H3
InChIKeyPTGMRHRERVCMNP-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.78
Rot. Bonds3

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

7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 18961660) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID18961660
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H19NO5/c1-2-24-12-13-4-3-5-18-21(13)22(27)29-23(18)16-8-6-14(25)10-19(16)28-20-11-15(26)7-9-17(20)23/h3-11,24-26H,2,12H2,1H3
InChIKeyPTGMRHRERVCMNP-UHFFFAOYSA-N
XLogP3.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 70462217
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
6,7-diethyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118368085
CID 87130951
CID 87130951
CID 57106395
CID 57106395
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
CID 18408292
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90756649
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
7-azido-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23432586
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione
CID 21259887

Frequently Asked Questions

What is the IUPAC name of 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 18961660) is 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCNCc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PTGMRHRERVCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-2-24-12-13-4-3-5-18-21(13)22(27)29-23(18)16-8-6-14(25)10-19(16)28-20-11-15(26)7-9-17(20)23/h3-11,24-26H,2,12H2,1H3.
What are the key properties of 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 389.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 18961660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).